N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide

C29H28F4N2O — CID 86603128

IUPACN-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2cccc(C(F)(F)F)c2)C(=O)c2ccc(F)c3cc[nH]c23)cc1
InChIInChI=1S/C29H28F4N2O/c1-28(2,3)21-9-7-20(8-10-21)18-35(16-14-19-5-4-6-22(17-19)29(31,32)33)27(36)24-11-12-25(30)23-13-15-34-26(23)24/h4-13,15,17,34H,14,16,18H2,1-3H3
InChIKeyQWTPJGJKYUZQCQ-UHFFFAOYSA-N
MW496.55 g/mol
LogP7.51
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide

N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide (PubChem CID 86603128) has the molecular formula C29H28F4N2O and a molecular weight of 496.55 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
PubChem CID86603128
Molecular FormulaC29H28F4N2O
Molecular Weight496.55 g/mol
Exact Mass496.21
IUPAC NameN-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2cccc(C(F)(F)F)c2)C(=O)c2ccc(F)c3cc[nH]c23)cc1
InChIInChI=1S/C29H28F4N2O/c1-28(2,3)21-9-7-20(8-10-21)18-35(16-14-19-5-4-6-22(17-19)29(31,32)33)27(36)24-11-12-25(30)23-13-15-34-26(23)24/h4-13,15,17,34H,14,16,18H2,1-3H3
InChIKeyQWTPJGJKYUZQCQ-UHFFFAOYSA-N
XLogP7.51
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide (CID 86603128) is N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide is CC(C)(C)c1ccc(CN(CCc2cccc(C(F)(F)F)c2)C(=O)c2ccc(F)c3cc[nH]c23)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?
The InChIKey is QWTPJGJKYUZQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N2O/c1-28(2,3)21-9-7-20(8-10-21)18-35(16-14-19-5-4-6-22(17-19)29(31,32)33)27(36)24-11-12-25(30)23-13-15-34-26(23)24/h4-13,15,17,34H,14,16,18H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?
N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 86603128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).