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

C29H27ClF4N2O4S — CID 154995509

IUPAC2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
SMILES[2H]C([2H])(c1ccc(Cl)cc1C(F)(F)F)c1cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc2n1CCF
InChIInChI=1S/C29H27ClF4N2O4S/c1-2-41(39,40)24-8-4-18(5-9-24)26(17-37)35-28(38)20-6-10-27-21(13-20)15-23(36(27)12-11-31)14-19-3-7-22(30)16-25(19)29(32,33)34/h3-10,13,15-16,26,37H,2,11-12,14,17H2,1H3,(H,35,38)/t26-/m0/s1/i14D2
InChIKeyQZQCXURNZJAFEH-UDDGXMAMSA-N
MW613.07 g/mol
LogP6.13
Rot. Bonds10

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

2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide (PubChem CID 154995509) has the molecular formula C29H27ClF4N2O4S and a molecular weight of 613.07 g/mol. Its IUPAC name is 2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
PubChem CID154995509
Molecular FormulaC29H27ClF4N2O4S
Molecular Weight613.07 g/mol
Exact Mass612.14
IUPAC Name2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
SMILES[2H]C([2H])(c1ccc(Cl)cc1C(F)(F)F)c1cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc2n1CCF
InChIInChI=1S/C29H27ClF4N2O4S/c1-2-41(39,40)24-8-4-18(5-9-24)26(17-37)35-28(38)20-6-10-27-21(13-20)15-23(36(27)12-11-31)14-19-3-7-22(30)16-25(19)29(32,33)34/h3-10,13,15-16,26,37H,2,11-12,14,17H2,1H3,(H,35,38)/t26-/m0/s1/i14D2
InChIKeyQZQCXURNZJAFEH-UDDGXMAMSA-N
XLogP6.13
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.07
LogP ≤ 56.13
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]methyl]-1-(2-fluoroethyl)-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentadeuterioethylsulfonyl)phenyl]ethyl]indole-5-carboxamide
CID 154995517
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide
CID 137403513
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]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide
CID 138475669
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-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
1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyridine-2-carbonyl]indole-5-carboxamide
CID 126522245
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
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]indole-5-carboxamide
CID 130432673
(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide
CID 160560302

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide (CID 154995509) is 2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide.
What is the SMILES notation for 2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The canonical SMILES for 2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide is [2H]C([2H])(c1ccc(Cl)cc1C(F)(F)F)c1cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc2n1CCF.
What is the InChIKey of 2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The InChIKey is QZQCXURNZJAFEH-UDDGXMAMSA-N. The full InChI is InChI=1S/C29H27ClF4N2O4S/c1-2-41(39,40)24-8-4-18(5-9-24)26(17-37)35-28(38)20-6-10-27-21(13-20)15-23(36(27)12-11-31)14-19-3-7-22(30)16-25(19)29(32,33)34/h3-10,13,15-16,26,37H,2,11-12,14,17H2,1H3,(H,35,38)/t26-/m0/s1/i14D2.
What are the key properties of 2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide?
2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide has a molecular weight of 613.07 g/mol, XLogP of 6.13, 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]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide is sourced from PubChem (CID 154995509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).