tert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid

C53H75F5N6O8 — CID 158027627

IUPACtert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid
SMILESCCN(c1cc(F)cc(C(=O)NCc2c(C(F)(F)F)cc(C)n(C)c2=O)c1C)C1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1.CCN(c1cc(F)cc(C(=O)O)c1C)C1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C31H42F4N4O4.C22H33FN2O4/c1-10-38(22-11-18(3)39(19(4)12-22)29(42)43-30(6,7)8)26-15-21(32)14-23(20(26)5)27(40)36-16-24-25(31(33,34)35)13-17(2)37(9)28(24)41;1-8-24(19-12-16(23)11-18(15(19)4)20(26)27)17-9-13(2)25(14(3)10-17)21(28)29-22(5,6)7/h13-15,18-19,22H,10-12,16H2,1-9H3,(H,36,40);11-14,17H,8-10H2,1-7H3,(H,26,27)/t18-,19-;13-,14-/m11/s1
InChIKeyFGUDEARNVCKNJL-NSRLJINVSA-N
MW1019.21 g/mol
LogP10.93
Rot. Bonds10

About tert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid

tert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid (PubChem CID 158027627) has the molecular formula C53H75F5N6O8 and a molecular weight of 1019.21 g/mol. Its IUPAC name is tert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Nametert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid
PubChem CID158027627
Molecular FormulaC53H75F5N6O8
Molecular Weight1019.21 g/mol
Exact Mass1018.56
IUPAC Nametert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid
SMILESCCN(c1cc(F)cc(C(=O)NCc2c(C(F)(F)F)cc(C)n(C)c2=O)c1C)C1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1.CCN(c1cc(F)cc(C(=O)O)c1C)C1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C31H42F4N4O4.C22H33FN2O4/c1-10-38(22-11-18(3)39(19(4)12-22)29(42)43-30(6,7)8)26-15-21(32)14-23(20(26)5)27(40)36-16-24-25(31(33,34)35)13-17(2)37(9)28(24)41;1-8-24(19-12-16(23)11-18(15(19)4)20(26)27)17-9-13(2)25(14(3)10-17)21(28)29-22(5,6)7/h13-15,18-19,22H,10-12,16H2,1-9H3,(H,36,40);11-14,17H,8-10H2,1-7H3,(H,26,27)/t18-,19-;13-,14-/m11/s1
InChIKeyFGUDEARNVCKNJL-NSRLJINVSA-N
XLogP10.93
TPSA153.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.21
LogP ≤ 510.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
CID 118424502
tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
CID 155215802
tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
CID 123706284
tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
CID 118424511
3-[ethyl-(1-methylpiperidin-4-yl)amino]-N-[(5-fluoro-4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(trifluoromethyl)benzamide
CID 70913559
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[(2R,6R)-2,6-dimethylpiperidin-4-yl]-ethylamino]-2-methyl-5-(trifluoromethyl)benzamide
CID 70913555
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzamide
CID 70913333
5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid
CID 90101733
3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide
CID 70874777
(2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid
CID 90102136
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;tert-butyl 6-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;3-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-piperidine]-6-yl)benzamide;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-6-yl]benzoic acid
CID 163863335
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(2-methyl-3-morpholin-4-yl-5-oxo-1H-pyrazol-4-yl)methyl]benzamide
CID 90469065

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid?
The IUPAC name of tert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid (CID 158027627) is tert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid.
What is the SMILES notation for tert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid?
The canonical SMILES for tert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid is CCN(c1cc(F)cc(C(=O)NCc2c(C(F)(F)F)cc(C)n(C)c2=O)c1C)C1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1.CCN(c1cc(F)cc(C(=O)O)c1C)C1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1.
What is the InChIKey of tert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid?
The InChIKey is FGUDEARNVCKNJL-NSRLJINVSA-N. The full InChI is InChI=1S/C31H42F4N4O4.C22H33FN2O4/c1-10-38(22-11-18(3)39(19(4)12-22)29(42)43-30(6,7)8)26-15-21(32)14-23(20(26)5)27(40)36-16-24-25(31(33,34)35)13-17(2)37(9)28(24)41;1-8-24(19-12-16(23)11-18(15(19)4)20(26)27)17-9-13(2)25(14(3)10-17)21(28)29-22(5,6)7/h13-15,18-19,22H,10-12,16H2,1-9H3,(H,36,40);11-14,17H,8-10H2,1-7H3,(H,26,27)/t18-,19-;13-,14-/m11/s1.
What are the key properties of tert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid?
tert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid has a molecular weight of 1019.21 g/mol, XLogP of 10.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6R)-4-[3-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-N-ethyl-5-fluoro-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylate;3-[[(2R,6R)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-ethylamino]-5-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 158027627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).