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

C33H28F4N2O — CID 71099331

IUPACN-[(1R)-1-[5-fluoro-2-(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)c3cc(F)ccc3C(F)(F)F)cc12
InChIInChI=1S/C33H28F4N2O/c1-20-22(3)39(19-23-9-11-25(12-10-23)24-7-5-4-6-8-24)31-16-13-26(17-28(20)31)32(40)38-21(2)29-18-27(34)14-15-30(29)33(35,36)37/h4-18,21H,19H2,1-3H3,(H,38,40)/t21-/m1/s1
InChIKeyOCZGQQDZIIRSSJ-OAQYLSRUSA-N
MW544.59 g/mol
LogP8.62
Rot. Bonds6

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

N-[(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (PubChem CID 71099331) has the molecular formula C33H28F4N2O and a molecular weight of 544.59 g/mol. Its IUPAC name is N-[(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
PubChem CID71099331
Molecular FormulaC33H28F4N2O
Molecular Weight544.59 g/mol
Exact Mass544.21
IUPAC NameN-[(1R)-1-[5-fluoro-2-(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)c3cc(F)ccc3C(F)(F)F)cc12
InChIInChI=1S/C33H28F4N2O/c1-20-22(3)39(19-23-9-11-25(12-10-23)24-7-5-4-6-8-24)31-16-13-26(17-28(20)31)32(40)38-21(2)29-18-27(34)14-15-30(29)33(35,36)37/h4-18,21H,19H2,1-3H3,(H,38,40)/t21-/m1/s1
InChIKeyOCZGQQDZIIRSSJ-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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Related Compounds

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 91819669
2,3-dimethyl-N-[(1S)-1-naphthalen-1-ylethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099280
N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099296
carbon dioxide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 159377859
N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099318
N-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099343
2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71099267
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099300
carbon dioxide;N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 161240502
2-[4-[[5-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71075013
2-[4-[[5-[[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 53470376
carbon dioxide;N-[(1S)-1-(3-chloro-4-pyridinyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 159405156

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The IUPAC name of N-[(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (CID 71099331) is N-[(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-fluoro-2-(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)c3cc(F)ccc3C(F)(F)F)cc12.
What is the InChIKey of N-[(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The InChIKey is OCZGQQDZIIRSSJ-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)31-16-13-26(17-28(20)31)32(40)38-21(2)29-18-27(34)14-15-30(29)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-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
N-[(1R)-1-[5-fluoro-2-(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-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 71099331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).