2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide

C29H26ClF5N2O4S — CID 137403513

IUPAC2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cc3cc(Cc4ccc(Cl)cc4C(F)(F)F)n(CCF)c3cc2F)cc1
InChIInChI=1S/C29H26ClF5N2O4S/c1-2-42(40,41)22-7-4-17(5-8-22)26(16-38)36-28(39)23-13-19-12-21(37(10-9-31)27(19)15-25(23)32)11-18-3-6-20(30)14-24(18)29(33,34)35/h3-8,12-15,26,38H,2,9-11,16H2,1H3,(H,36,39)/t26-/m0/s1
InChIKeyLFFPLYMVJAOBTH-SANMLTNESA-N
MW629.05 g/mol
LogP6.27
Rot. Bonds10

About 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide (PubChem CID 137403513) has the molecular formula C29H26ClF5N2O4S and a molecular weight of 629.05 g/mol. Its IUPAC name is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide
PubChem CID137403513
Molecular FormulaC29H26ClF5N2O4S
Molecular Weight629.05 g/mol
Exact Mass628.12
IUPAC Name2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cc3cc(Cc4ccc(Cl)cc4C(F)(F)F)n(CCF)c3cc2F)cc1
InChIInChI=1S/C29H26ClF5N2O4S/c1-2-42(40,41)22-7-4-17(5-8-22)26(16-38)36-28(39)23-13-19-12-21(37(10-9-31)27(19)15-25(23)32)11-18-3-6-20(30)14-24(18)29(33,34)35/h3-8,12-15,26,38H,2,9-11,16H2,1H3,(H,36,39)/t26-/m0/s1
InChIKeyLFFPLYMVJAOBTH-SANMLTNESA-N
XLogP6.27
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.05
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-2,2-dideuterio-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 142543379
2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 154995509
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(2-fluoroethyl)-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentadeuterioethylsulfonyl)phenyl]ethyl]indole-5-carboxamide
CID 154995517
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(1,2,2-trifluoroethyl)pyrazol-1-yl]methyl]indole-5-carboxamide
CID 175606425
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 146590107
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole
CID 175606423
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide
CID 146550302
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide
CID 138475669
methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate
CID 175274451
2-[(4-chloro-2-methylphenyl)methyl]-1-(2,2-dideuterio-2-fluoroethyl)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide;2-[(4-chloro-2-methylphenyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetradeuterio-2-hydroxyethyl)indole-5-carboxamide;2-[(4-chloro-2-methylphenyl)methyl]-1-(2-fluoroethyl)-N-[(1R)-2-hydroxy-1-[5-(1,1,2,2,2-pentadeuterioethylsulfonyl)-2-pyridinyl]ethyl]indole-5-carboxamide;1-(2-fluoroethyl)-2-[(4-fluoro-2-methylphenyl)methyl]-N-[(1R)-2-hydroxy-1-[5-(1,1,2,2,2-pentadeuterioethylsulfonyl)-2-pyridinyl]ethyl]indole-5-carboxamide;1-(2-fluoroethyl)-2-[(4-fluoro-2-methylphenyl)methyl]-N-[(1R)-2-hydroxy-1-[4-(trideuteriomethylsulfonyl)phenyl]ethyl]indole-5-carboxamide
CID 159164522
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]indole-5-carboxamide
CID 130432673
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide
CID 138475724

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide?
The IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide (CID 137403513) is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide.
What is the SMILES notation for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide?
The canonical SMILES for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cc3cc(Cc4ccc(Cl)cc4C(F)(F)F)n(CCF)c3cc2F)cc1.
What is the InChIKey of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide?
The InChIKey is LFFPLYMVJAOBTH-SANMLTNESA-N. The full InChI is InChI=1S/C29H26ClF5N2O4S/c1-2-42(40,41)22-7-4-17(5-8-22)26(16-38)36-28(39)23-13-19-12-21(37(10-9-31)27(19)15-25(23)32)11-18-3-6-20(30)14-24(18)29(33,34)35/h3-8,12-15,26,38H,2,9-11,16H2,1H3,(H,36,39)/t26-/m0/s1.
What are the key properties of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide?
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide has a molecular weight of 629.05 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide is sourced from PubChem (CID 137403513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).