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

C27H33F3N4O4S — CID 126556433

IUPAC1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide
SMILESCCn1c(CN2CCC(C(F)(F)F)CC2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
InChIInChI=1S/C27H33F3N4O4S/c1-3-34-21(16-33-11-9-20(10-12-33)27(28,29)30)14-19-13-18(5-8-25(19)34)26(36)32-24(17-35)23-7-6-22(15-31-23)39(37,38)4-2/h5-8,13-15,20,24,35H,3-4,9-12,16-17H2,1-2H3,(H,32,36)/t24-/m0/s1
InChIKeyGMCNEZQCVUZRPG-DEOSSOPVSA-N
MW566.65 g/mol
LogP4.09
Rot. Bonds9

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

1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide (PubChem CID 126556433) has the molecular formula C27H33F3N4O4S and a molecular weight of 566.65 g/mol. Its IUPAC name is 1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide
PubChem CID126556433
Molecular FormulaC27H33F3N4O4S
Molecular Weight566.65 g/mol
Exact Mass566.22
IUPAC Name1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide
SMILESCCn1c(CN2CCC(C(F)(F)F)CC2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
InChIInChI=1S/C27H33F3N4O4S/c1-3-34-21(16-33-11-9-20(10-12-33)27(28,29)30)14-19-13-18(5-8-25(19)34)26(36)32-24(17-35)23-7-6-22(15-31-23)39(37,38)4-2/h5-8,13-15,20,24,35H,3-4,9-12,16-17H2,1-2H3,(H,32,36)/t24-/m0/s1
InChIKeyGMCNEZQCVUZRPG-DEOSSOPVSA-N
XLogP4.09
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide (CID 126556433) is 1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide is CCn1c(CN2CCC(C(F)(F)F)CC2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21.
What is the InChIKey of 1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide?
The InChIKey is GMCNEZQCVUZRPG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33F3N4O4S/c1-3-34-21(16-33-11-9-20(10-12-33)27(28,29)30)14-19-13-18(5-8-25(19)34)26(36)32-24(17-35)23-7-6-22(15-31-23)39(37,38)4-2/h5-8,13-15,20,24,35H,3-4,9-12,16-17H2,1-2H3,(H,32,36)/t24-/m0/s1.
What are the key properties of 1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide?
1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide has a molecular weight of 566.65 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]indole-5-carboxamide is sourced from PubChem (CID 126556433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).