N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

C33H28F4N2O — CID 91819669

IUPACN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)c(F)c3)cc12
InChIInChI=1S/C33H28F4N2O/c1-20-22(3)39(19-23-9-11-25(12-10-23)24-7-5-4-6-8-24)31-16-14-27(17-28(20)31)32(40)38-21(2)26-13-15-29(30(34)18-26)33(35,36)37/h4-18,21H,19H2,1-3H3,(H,38,40)/t21-/m1/s1
InChIKeyZZVCJXUDSIYOBH-OAQYLSRUSA-N
MW544.59 g/mol
LogP8.62
Rot. Bonds6

About N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (PubChem CID 91819669) has the molecular formula C33H28F4N2O and a molecular weight of 544.59 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
PubChem CID91819669
Molecular FormulaC33H28F4N2O
Molecular Weight544.59 g/mol
Exact Mass544.21
IUPAC NameN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)c(F)c3)cc12
InChIInChI=1S/C33H28F4N2O/c1-20-22(3)39(19-23-9-11-25(12-10-23)24-7-5-4-6-8-24)31-16-14-27(17-28(20)31)32(40)38-21(2)26-13-15-29(30(34)18-26)33(35,36)37/h4-18,21H,19H2,1-3H3,(H,38,40)/t21-/m1/s1
InChIKeyZZVCJXUDSIYOBH-OAQYLSRUSA-N
XLogP8.62
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (CID 91819669) is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)c(F)c3)cc12.
What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The InChIKey is ZZVCJXUDSIYOBH-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H28F4N2O/c1-20-22(3)39(19-23-9-11-25(12-10-23)24-7-5-4-6-8-24)31-16-14-27(17-28(20)31)32(40)38-21(2)26-13-15-29(30(34)18-26)33(35,36)37/h4-18,21H,19H2,1-3H3,(H,38,40)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide has a molecular weight of 544.59 g/mol, XLogP of 8.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 91819669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).