N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide

C29H23Cl2F6N3O3 — CID 57203075

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide (PubChem CID 57203075) has the molecular formula C29H23Cl2F6N3O3 and a molecular weight of 646.42 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide
• PubChem CID: 57203075
• Molecular Formula: C29H23Cl2F6N3O3
• Molecular Weight: 646.42 g/mol
• Exact Mass: 645.10
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide
• SMILES: C[C@@H](CO)CCn1c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccc(Cl)c(Cl)c2)c2cccnc2c1=O
• InChI: InChI=1S/C29H23Cl2F6N3O3/c1-15(14-41)6-8-40-25(26(42)39-13-16-9-18(28(32,33)34)12-19(10-16)29(35,36)37)23(17-4-5-21(30)22(31)11-17)20-3-2-7-38-24(20)27(40)43/h2-5,7,9-12,15,41H,6,8,13-14H2,1H3,(H,39,42)/t15-/m1/s1
• InChIKey: BRQMOWODQPUYRZ-OAHLLOKOSA-N
• XLogP: 7.36
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.42
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide (CID 57203075) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide is C[C@@H](CO)CCn1c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccc(Cl)c(Cl)c2)c2cccnc2c1=O.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide?

The InChIKey is BRQMOWODQPUYRZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H23Cl2F6N3O3/c1-15(14-41)6-8-40-25(26(42)39-13-16-9-18(28(32,33)34)12-19(10-16)29(35,36)37)23(17-4-5-21(30)22(31)11-17)20-3-2-7-38-24(20)27(40)43/h2-5,7,9-12,15,41H,6,8,13-14H2,1H3,(H,39,42)/t15-/m1/s1.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide has a molecular weight of 646.42 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide is sourced from PubChem (CID 57203075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).