2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide

C43H39FN4O4 — CID 44632666

IUPAC2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3cccc(O)c3-c3ccc(C(C)(C)C)cc3)ccc2c1)c1ccccc1
InChIInChI=1S/C43H39FN4O4/c1-43(2,3)32-19-15-28(16-20-32)38-34(11-8-12-36(38)49)41(51)46-37-24-18-30-25-31(17-23-35(30)45-37)40(50)47-39(29-9-6-5-7-10-29)42(52)48(4)26-27-13-21-33(44)22-14-27/h5-25,39,49H,26H2,1-4H3,(H,47,50)(H,45,46,51)/t39-/m0/s1
InChIKeyXZMRYBDIVAKQJO-KDXMTYKHSA-N
MW694.81 g/mol
LogP8.43
Rot. Bonds9

About 2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide

2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide (PubChem CID 44632666) has the molecular formula C43H39FN4O4 and a molecular weight of 694.81 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
PubChem CID44632666
Molecular FormulaC43H39FN4O4
Molecular Weight694.81 g/mol
Exact Mass694.30
IUPAC Name2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3cccc(O)c3-c3ccc(C(C)(C)C)cc3)ccc2c1)c1ccccc1
InChIInChI=1S/C43H39FN4O4/c1-43(2,3)32-19-15-28(16-20-32)38-34(11-8-12-36(38)49)41(51)46-37-24-18-30-25-31(17-23-35(30)45-37)40(50)47-39(29-9-6-5-7-10-29)42(52)48(4)26-27-13-21-33(44)22-14-27/h5-25,39,49H,26H2,1-4H3,(H,47,50)(H,45,46,51)/t39-/m0/s1
InChIKeyXZMRYBDIVAKQJO-KDXMTYKHSA-N
XLogP8.43
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.81
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?
The IUPAC name of 2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide (CID 44632666) is 2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?
The canonical SMILES for 2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide is CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3cccc(O)c3-c3ccc(C(C)(C)C)cc3)ccc2c1)c1ccccc1.
What is the InChIKey of 2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?
The InChIKey is XZMRYBDIVAKQJO-KDXMTYKHSA-N. The full InChI is InChI=1S/C43H39FN4O4/c1-43(2,3)32-19-15-28(16-20-32)38-34(11-8-12-36(38)49)41(51)46-37-24-18-30-25-31(17-23-35(30)45-37)40(50)47-39(29-9-6-5-7-10-29)42(52)48(4)26-27-13-21-33(44)22-14-27/h5-25,39,49H,26H2,1-4H3,(H,47,50)(H,45,46,51)/t39-/m0/s1.
What are the key properties of 2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?
2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide has a molecular weight of 694.81 g/mol, XLogP of 8.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylphenyl)-3-hydroxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide is sourced from PubChem (CID 44632666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).