tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine

C53H74F6N10O7 — CID 158939769

IUPACtert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCC(C)(C)OC(=O)c1ccn[nH]1.COC1CCN(c2cc(C(F)(F)F)ccc2CN2CCN(C(=O)n3ccc(C(=O)OC(C)(C)C)n3)CC2)CC1.COC1CCN(c2cc(C(F)(F)F)ccc2CN2CCNCC2)CC1
InChIInChI=1S/C27H36F3N5O4.C18H26F3N3O.C8H12N2O2/c1-26(2,3)39-24(36)22-9-12-35(31-22)25(37)34-15-13-32(14-16-34)18-19-5-6-20(27(28,29)30)17-23(19)33-10-7-21(38-4)8-11-33;1-25-16-4-8-24(9-5-16)17-12-15(18(19,20)21)3-2-14(17)13-23-10-6-22-7-11-23;1-8(2,3)12-7(11)6-4-5-9-10-6/h5-6,9,12,17,21H,7-8,10-11,13-16,18H2,1-4H3;2-3,12,16,22H,4-11,13H2,1H3;4-5H,1-3H3,(H,9,10)
InChIKeyJKCIGPNPYAXKRG-UHFFFAOYSA-N
MW1077.23 g/mol
LogP8.35
Rot. Bonds10

About tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine

tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 158939769) has the molecular formula C53H74F6N10O7 and a molecular weight of 1077.23 g/mol. Its IUPAC name is tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Nametert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID158939769
Molecular FormulaC53H74F6N10O7
Molecular Weight1077.23 g/mol
Exact Mass1076.56
IUPAC Nametert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCC(C)(C)OC(=O)c1ccn[nH]1.COC1CCN(c2cc(C(F)(F)F)ccc2CN2CCN(C(=O)n3ccc(C(=O)OC(C)(C)C)n3)CC2)CC1.COC1CCN(c2cc(C(F)(F)F)ccc2CN2CCNCC2)CC1
InChIInChI=1S/C27H36F3N5O4.C18H26F3N3O.C8H12N2O2/c1-26(2,3)39-24(36)22-9-12-35(31-22)25(37)34-15-13-32(14-16-34)18-19-5-6-20(27(28,29)30)17-23(19)33-10-7-21(38-4)8-11-33;1-25-16-4-8-24(9-5-16)17-12-15(18(19,20)21)3-2-14(17)13-23-10-6-22-7-11-23;1-8(2,3)12-7(11)6-4-5-9-10-6/h5-6,9,12,17,21H,7-8,10-11,13-16,18H2,1-4H3;2-3,12,16,22H,4-11,13H2,1H3;4-5H,1-3H3,(H,9,10)
InChIKeyJKCIGPNPYAXKRG-UHFFFAOYSA-N
XLogP8.35
TPSA162.86 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.23
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine with MolForge

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Related Compounds

4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane
CID 161436920
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 145315697
(3-tert-butylpyrazol-1-yl)-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 161145690
N-[1-[4-[[2-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332203
[3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 155062159
N-[1-[4-[[2-(azetidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413173
N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139427945
tert-butyl 4-[[2-(4-methoxypiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 159125056
1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 159284869
tert-butyl 4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 156786565
tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
CID 135383826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine (CID 158939769) is tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine is CC(C)(C)OC(=O)c1ccn[nH]1.COC1CCN(c2cc(C(F)(F)F)ccc2CN2CCN(C(=O)n3ccc(C(=O)OC(C)(C)C)n3)CC2)CC1.COC1CCN(c2cc(C(F)(F)F)ccc2CN2CCNCC2)CC1.
What is the InChIKey of tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is JKCIGPNPYAXKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O4.C18H26F3N3O.C8H12N2O2/c1-26(2,3)39-24(36)22-9-12-35(31-22)25(37)34-15-13-32(14-16-34)18-19-5-6-20(27(28,29)30)17-23(19)33-10-7-21(38-4)8-11-33;1-25-16-4-8-24(9-5-16)17-12-15(18(19,20)21)3-2-14(17)13-23-10-6-22-7-11-23;1-8(2,3)12-7(11)6-4-5-9-10-6/h5-6,9,12,17,21H,7-8,10-11,13-16,18H2,1-4H3;2-3,12,16,22H,4-11,13H2,1H3;4-5H,1-3H3,(H,9,10).
What are the key properties of tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine?
tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 1077.23 g/mol, XLogP of 8.35, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 158939769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).