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

C26H31F6N3O — CID 58999141

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCC2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C26H31F6N3O/c1-17-22(24(36)33-34-10-6-3-7-11-34)15-23(35(17)16-18-8-4-2-5-9-18)19-12-20(25(27,28)29)14-21(13-19)26(30,31)32/h12-15,18H,2-11,16H2,1H3,(H,33,36)
InChIKeyQSSGQXDSZLZTAM-UHFFFAOYSA-N
MW515.54 g/mol
LogP7.21
Rot. Bonds5

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

5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide (PubChem CID 58999141) has the molecular formula C26H31F6N3O and a molecular weight of 515.54 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
PubChem CID58999141
Molecular FormulaC26H31F6N3O
Molecular Weight515.54 g/mol
Exact Mass515.24
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCC2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C26H31F6N3O/c1-17-22(24(36)33-34-10-6-3-7-11-34)15-23(35(17)16-18-8-4-2-5-9-18)19-12-20(25(27,28)29)14-21(13-19)26(30,31)32/h12-15,18H,2-11,16H2,1H3,(H,33,36)
InChIKeyQSSGQXDSZLZTAM-UHFFFAOYSA-N
XLogP7.21
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 ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide (CID 58999141) is 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide is Cc1c(C(=O)NN2CCCCC2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1CC1CCCCC1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide?
The InChIKey is QSSGQXDSZLZTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F6N3O/c1-17-22(24(36)33-34-10-6-3-7-11-34)15-23(35(17)16-18-8-4-2-5-9-18)19-12-20(25(27,28)29)14-21(13-19)26(30,31)32/h12-15,18H,2-11,16H2,1H3,(H,33,36).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide?
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide is sourced from PubChem (CID 58999141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).