1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide

C28H32F3N3O3S — CID 175130623

IUPAC1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(CN2CCCCC2C(F)(F)F)n3C2CC2)cc1
InChIInChI=1S/C28H32F3N3O3S/c1-2-38(36,37)24-11-6-19(7-12-24)17-32-27(35)20-8-13-25-21(15-20)16-23(34(25)22-9-10-22)18-33-14-4-3-5-26(33)28(29,30)31/h6-8,11-13,15-16,22,26H,2-5,9-10,14,17-18H2,1H3,(H,32,35)
InChIKeyOFIZRRBPZUROIU-UHFFFAOYSA-N
MW547.64 g/mol
LogP5.62
Rot. Bonds8

About 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide

1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide (PubChem CID 175130623) has the molecular formula C28H32F3N3O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide
PubChem CID175130623
Molecular FormulaC28H32F3N3O3S
Molecular Weight547.64 g/mol
Exact Mass547.21
IUPAC Name1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(CN2CCCCC2C(F)(F)F)n3C2CC2)cc1
InChIInChI=1S/C28H32F3N3O3S/c1-2-38(36,37)24-11-6-19(7-12-24)17-32-27(35)20-8-13-25-21(15-20)16-23(34(25)22-9-10-22)18-33-14-4-3-5-26(33)28(29,30)31/h6-8,11-13,15-16,22,26H,2-5,9-10,14,17-18H2,1H3,(H,32,35)
InChIKeyOFIZRRBPZUROIU-UHFFFAOYSA-N
XLogP5.62
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432922
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522242
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432710
N-[(4-butylphenyl)methyl]-1-cyclopropyl-2-[[(2R)-2-methylpiperidin-1-yl]methyl]indole-5-carboxamide
CID 145368993
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]indole-5-carboxamide
CID 130432673
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522294
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-5-carboxamide
CID 130432920
2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide
CID 146256848
N-[(4-ethylsulfonylphenyl)methyl]-1-(2-hydroxyethyl)-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432892
2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432844
1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432993
N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide
CID 156703131

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide (CID 175130623) is 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(CN2CCCCC2C(F)(F)F)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide?
The InChIKey is OFIZRRBPZUROIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O3S/c1-2-38(36,37)24-11-6-19(7-12-24)17-32-27(35)20-8-13-25-21(15-20)16-23(34(25)22-9-10-22)18-33-14-4-3-5-26(33)28(29,30)31/h6-8,11-13,15-16,22,26H,2-5,9-10,14,17-18H2,1H3,(H,32,35).
What are the key properties of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide?
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[2-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide is sourced from PubChem (CID 175130623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).