N-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide

C28H34F3N3O4S — CID 126522180

IUPACN-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide
SMILESCCN(C(=O)c1ccc2[nH]c(CC3CCC(C(F)(F)F)CC3)cc2c1)[C@@H](CO)c1ccc(S(=O)(=O)CC)cn1
InChIInChI=1S/C28H34F3N3O4S/c1-3-34(26(17-35)25-12-10-23(16-32-25)39(37,38)4-2)27(36)19-7-11-24-20(14-19)15-22(33-24)13-18-5-8-21(9-6-18)28(29,30)31/h7,10-12,14-16,18,21,26,33,35H,3-6,8-9,13,17H2,1-2H3/t18?,21?,26-/m0/s1
InChIKeyGITROOUPXJFMDZ-MPZYELNSSA-N
MW565.66 g/mol
LogP5.46
Rot. Bonds9

About N-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide

N-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide (PubChem CID 126522180) has the molecular formula C28H34F3N3O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide
PubChem CID126522180
Molecular FormulaC28H34F3N3O4S
Molecular Weight565.66 g/mol
Exact Mass565.22
IUPAC NameN-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide
SMILESCCN(C(=O)c1ccc2[nH]c(CC3CCC(C(F)(F)F)CC3)cc2c1)[C@@H](CO)c1ccc(S(=O)(=O)CC)cn1
InChIInChI=1S/C28H34F3N3O4S/c1-3-34(26(17-35)25-12-10-23(16-32-25)39(37,38)4-2)27(36)19-7-11-24-20(14-19)15-22(33-24)13-18-5-8-21(9-6-18)28(29,30)31/h7,10-12,14-16,18,21,26,33,35H,3-6,8-9,13,17H2,1-2H3/t18?,21?,26-/m0/s1
InChIKeyGITROOUPXJFMDZ-MPZYELNSSA-N
XLogP5.46
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide?
The IUPAC name of N-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide (CID 126522180) is N-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide.
What is the SMILES notation for N-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide?
The canonical SMILES for N-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide is CCN(C(=O)c1ccc2[nH]c(CC3CCC(C(F)(F)F)CC3)cc2c1)[C@@H](CO)c1ccc(S(=O)(=O)CC)cn1.
What is the InChIKey of N-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide?
The InChIKey is GITROOUPXJFMDZ-MPZYELNSSA-N. The full InChI is InChI=1S/C28H34F3N3O4S/c1-3-34(26(17-35)25-12-10-23(16-32-25)39(37,38)4-2)27(36)19-7-11-24-20(14-19)15-22(33-24)13-18-5-8-21(9-6-18)28(29,30)31/h7,10-12,14-16,18,21,26,33,35H,3-6,8-9,13,17H2,1-2H3/t18?,21?,26-/m0/s1.
What are the key properties of N-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide?
N-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide has a molecular weight of 565.66 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 126522180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).