N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide

C29H28ClF2N3O3 — CID 69319244

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide (PubChem CID 69319244) has the molecular formula C29H28ClF2N3O3 and a molecular weight of 540.01 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide
• PubChem CID: 69319244
• Molecular Formula: C29H28ClF2N3O3
• Molecular Weight: 540.01 g/mol
• Exact Mass: 539.18
• IUPAC Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide
• SMILES: CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(=O)c3cc(Cl)ccc3[nH]2)c1
• InChI: InChI=1S/C29H28ClF2N3O3/c1-2-17-4-3-5-18(8-17)15-35(16-28(37)24(33)11-19-9-21(31)13-22(32)10-19)29(38)26-14-27(36)23-12-20(30)6-7-25(23)34-26/h3-10,12-14,24,28,37H,2,11,15-16,33H2,1H3,(H,34,36)/t24-,28+/m0/s1
• InChIKey: FWCFAUUVVYAJKE-RBJSKKJNSA-N
• XLogP: 4.60
• TPSA: 99.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.01
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide?

The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide (CID 69319244) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide.

What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide?

The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(=O)c3cc(Cl)ccc3[nH]2)c1.

What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide?

The InChIKey is FWCFAUUVVYAJKE-RBJSKKJNSA-N. The full InChI is InChI=1S/C29H28ClF2N3O3/c1-2-17-4-3-5-18(8-17)15-35(16-28(37)24(33)11-19-9-21(31)13-22(32)10-19)29(38)26-14-27(36)23-12-20(30)6-7-25(23)34-26/h3-10,12-14,24,28,37H,2,11,15-16,33H2,1H3,(H,34,36)/t24-,28+/m0/s1.

What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide?

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide has a molecular weight of 540.01 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide is sourced from PubChem (CID 69319244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).