N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide

C29H34F2N4O3 — CID 54355559

About N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide

N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide (PubChem CID 54355559) has the molecular formula C29H34F2N4O3 and a molecular weight of 524.61 g/mol. Its IUPAC name is N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
• PubChem CID: 54355559
• Molecular Formula: C29H34F2N4O3
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.26
• IUPAC Name: N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
• SMILES: CNC(=O)[C@H](CC1CCC(F)(F)CC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1
• InChI: InChI=1S/C29H34F2N4O3/c1-32-27(37)21(15-20-11-13-29(30,31)14-12-20)17-26(36)24(16-19-7-3-2-4-8-19)35-28(38)25-18-33-22-9-5-6-10-23(22)34-25/h2-10,18,20-21,24,26,36H,11-17H2,1H3,(H,32,37)(H,35,38)/t21-,24+,26+/m1/s1
• InChIKey: UIWBDACNNAVLIV-DSBYRVASSA-N
• XLogP: 4.30
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?

The IUPAC name of N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide (CID 54355559) is N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide is CNC(=O)[C@H](CC1CCC(F)(F)CC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1.

What is the InChIKey of N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?

The InChIKey is UIWBDACNNAVLIV-DSBYRVASSA-N. The full InChI is InChI=1S/C29H34F2N4O3/c1-32-27(37)21(15-20-11-13-29(30,31)14-12-20)17-26(36)24(16-19-7-3-2-4-8-19)35-28(38)25-18-33-22-9-5-6-10-23(22)34-25/h2-10,18,20-21,24,26,36H,11-17H2,1H3,(H,32,37)(H,35,38)/t21-,24+,26+/m1/s1.

What are the key properties of N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?

N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 524.61 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 54355559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).