1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide

C26H31F6N3O — CID 10346427

IUPAC1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCC2)ccn1CC1CCCC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H31F6N3O/c1-17-23(24(36)33-35-9-3-2-4-10-35)8-11-34(17)16-18-6-5-7-19(12-18)20-13-21(25(27,28)29)15-22(14-20)26(30,31)32/h8,11,13-15,18-19H,2-7,9-10,12,16H2,1H3,(H,33,36)
InChIKeyNJGYRRSYFWHTNE-UHFFFAOYSA-N
MW515.54 g/mol
LogP6.94
Rot. Bonds5

About 1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide

1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide (PubChem CID 10346427) has the molecular formula C26H31F6N3O and a molecular weight of 515.54 g/mol. Its IUPAC name is 1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
PubChem CID10346427
Molecular FormulaC26H31F6N3O
Molecular Weight515.54 g/mol
Exact Mass515.24
IUPAC Name1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCC2)ccn1CC1CCCC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H31F6N3O/c1-17-23(24(36)33-35-9-3-2-4-10-35)8-11-34(17)16-18-6-5-7-19(12-18)20-13-21(25(27,28)29)15-22(14-20)26(30,31)32/h8,11,13-15,18-19H,2-7,9-10,12,16H2,1H3,(H,33,36)
InChIKeyNJGYRRSYFWHTNE-UHFFFAOYSA-N
XLogP6.94
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide with MolForge

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Related Compounds

5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 58999141
N-butyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 90909354
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine
CID 162621686
N'-(2-cyclohexylacetyl)-3,5-bis(trifluoromethyl)benzohydrazide
CID 3977040
N-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 123412557
4-(5-chloro-2-methoxyphenyl)-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 91209965
N-piperidin-1-yl-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9271804
N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide
CID 2743593
1-[(1R)-3-(4-fluorophenyl)cyclohexyl]-N-methylmethanamine;1-(1-nitrosoethyl)-3,5-bis(trifluoromethyl)benzene
CID 143595826
2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 68882213
N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 145486468
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide?
The IUPAC name of 1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide (CID 10346427) is 1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide is Cc1c(C(=O)NN2CCCCC2)ccn1CC1CCCC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide?
The InChIKey is NJGYRRSYFWHTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F6N3O/c1-17-23(24(36)33-35-9-3-2-4-10-35)8-11-34(17)16-18-6-5-7-19(12-18)20-13-21(25(27,28)29)15-22(14-20)26(30,31)32/h8,11,13-15,18-19H,2-7,9-10,12,16H2,1H3,(H,33,36).
What are the key properties of 1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide?
1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3,5-bis(trifluoromethyl)phenyl]cyclohexyl]methyl]-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide is sourced from PubChem (CID 10346427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).