1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

C26H22F4N2O3S — CID 166627425

IUPAC1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C26H22F4N2O3S/c1-36(34,35)16-18-5-6-21(23(12-18)26(28,29)30)14-31-25(33)20-7-8-24-19(13-20)9-10-32(24)15-17-3-2-4-22(27)11-17/h2-13H,14-16H2,1H3,(H,31,33)
InChIKeyXGKIWPKRSVMKBA-UHFFFAOYSA-N
MW518.53 g/mol
LogP5.32
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 166627425) has the molecular formula C26H22F4N2O3S and a molecular weight of 518.53 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
PubChem CID166627425
Molecular FormulaC26H22F4N2O3S
Molecular Weight518.53 g/mol
Exact Mass518.13
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C26H22F4N2O3S/c1-36(34,35)16-18-5-6-21(23(12-18)26(28,29)30)14-31-25(33)20-7-8-24-19(13-20)9-10-32(24)15-17-3-2-4-22(27)11-17/h2-13H,14-16H2,1H3,(H,31,33)
InChIKeyXGKIWPKRSVMKBA-UHFFFAOYSA-N
XLogP5.32
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 166627425) is 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is XGKIWPKRSVMKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O3S/c1-36(34,35)16-18-5-6-21(23(12-18)26(28,29)30)14-31-25(33)20-7-8-24-19(13-20)9-10-32(24)15-17-3-2-4-22(27)11-17/h2-13H,14-16H2,1H3,(H,31,33).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 518.53 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 166627425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).