tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C96H134F6N10O12 — CID 160667467

IUPACtert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1C1CCNCC1.Cc1c(C(=O)O)cc(C(C)(C)C)n1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(C(=O)OCc2ccccc2)cc(C(C)(C)C)n1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H36F3N3O3.C27H38N2O4.C22H28F3N3O.C20H32N2O4/c1-17-21(23(34)31-19-10-8-9-18(15-19)27(28,29)30)16-22(25(2,3)4)33(17)20-11-13-32(14-12-20)24(35)36-26(5,6)7;1-19-22(24(30)32-18-20-11-9-8-10-12-20)17-23(26(2,3)4)29(19)21-13-15-28(16-14-21)25(31)33-27(5,6)7;1-14-18(20(29)27-16-7-5-6-15(12-16)22(23,24)25)13-19(21(2,3)4)28(14)17-8-10-26-11-9-17;1-13-15(17(23)24)12-16(19(2,3)4)22(13)14-8-10-21(11-9-14)18(25)26-20(5,6)7/h8-10,15-16,20H,11-14H2,1-7H3,(H,31,34);8-12,17,21H,13-16,18H2,1-7H3;5-7,12-13,17,26H,8-11H2,1-4H3,(H,27,29);12,14H,8-11H2,1-7H3,(H,23,24)
InChIKeyRMMLRLORTLQMIY-UHFFFAOYSA-N
MW1734.17 g/mol
LogP22.61
Rot. Bonds12

About tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 160667467) has the molecular formula C96H134F6N10O12 and a molecular weight of 1734.17 g/mol. Its IUPAC name is tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID160667467
Molecular FormulaC96H134F6N10O12
Molecular Weight1734.17 g/mol
Exact Mass1733.01
IUPAC Nametert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1C1CCNCC1.Cc1c(C(=O)O)cc(C(C)(C)C)n1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(C(=O)OCc2ccccc2)cc(C(C)(C)C)n1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H36F3N3O3.C27H38N2O4.C22H28F3N3O.C20H32N2O4/c1-17-21(23(34)31-19-10-8-9-18(15-19)27(28,29)30)16-22(25(2,3)4)33(17)20-11-13-32(14-12-20)24(35)36-26(5,6)7;1-19-22(24(30)32-18-20-11-9-8-10-12-20)17-23(26(2,3)4)29(19)21-13-15-28(16-14-21)25(31)33-27(5,6)7;1-14-18(20(29)27-16-7-5-6-15(12-16)22(23,24)25)13-19(21(2,3)4)28(14)17-8-10-26-11-9-17;1-13-15(17(23)24)12-16(19(2,3)4)22(13)14-8-10-21(11-9-14)18(25)26-20(5,6)7/h8-10,15-16,20H,11-14H2,1-7H3,(H,31,34);8-12,17,21H,13-16,18H2,1-7H3;5-7,12-13,17,26H,8-11H2,1-4H3,(H,27,29);12,14H,8-11H2,1-7H3,(H,23,24)
InChIKeyRMMLRLORTLQMIY-UHFFFAOYSA-N
XLogP22.61
TPSA242.17 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001734.17
LogP ≤ 522.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide with MolForge

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Related Compounds

benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide
CID 157303643
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 158219823
4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline
CID 158445462
4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 158752117
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 159664637
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);3-(trifluoromethyl)aniline;dihydrochloride
CID 160269953
benzyl 5-tert-butyl-2-methyl-1-(2-morpholin-4-ylsulfonylethyl)pyrrole-3-carboxylate;5-tert-butyl-2-methyl-1-(2-morpholin-4-ylsulfonylethyl)pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;2-chloroethanesulfonyl chloride;4-ethenylsulfonylmorpholine;2-morpholin-4-ylsulfonylethanamine
CID 160385031
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline
CID 160992420
4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline
CID 161851335
benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate
CID 162248366
6-[2-(tert-butylamino)-2-oxoacetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 6-[2-(tert-butylamino)-2-oxoacetyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate;2-O-tert-butyl 8-O-methyl 6-(2-ethoxy-2-oxoacetyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate;4-fluoro-3-methylaniline;2-[8-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-2-oxoacetic acid;2-methylpropan-2-amine
CID 157383786
CID 157972680
CID 157972680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 160667467) is tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1C1CCNCC1.Cc1c(C(=O)O)cc(C(C)(C)C)n1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(C(=O)OCc2ccccc2)cc(C(C)(C)C)n1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is RMMLRLORTLQMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O3.C27H38N2O4.C22H28F3N3O.C20H32N2O4/c1-17-21(23(34)31-19-10-8-9-18(15-19)27(28,29)30)16-22(25(2,3)4)33(17)20-11-13-32(14-12-20)24(35)36-26(5,6)7;1-19-22(24(30)32-18-20-11-9-8-10-12-20)17-23(26(2,3)4)29(19)21-13-15-28(16-14-21)25(31)33-27(5,6)7;1-14-18(20(29)27-16-7-5-6-15(12-16)22(23,24)25)13-19(21(2,3)4)28(14)17-8-10-26-11-9-17;1-13-15(17(23)24)12-16(19(2,3)4)22(13)14-8-10-21(11-9-14)18(25)26-20(5,6)7/h8-10,15-16,20H,11-14H2,1-7H3,(H,31,34);8-12,17,21H,13-16,18H2,1-7H3;5-7,12-13,17,26H,8-11H2,1-4H3,(H,27,29);12,14H,8-11H2,1-7H3,(H,23,24).
What are the key properties of tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 1734.17 g/mol, XLogP of 22.61, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 160667467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).