N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide

C32H32F2N2O4 — CID 68608231

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide (PubChem CID 68608231) has the molecular formula C32H32F2N2O4 and a molecular weight of 546.61 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide
• PubChem CID: 68608231
• Molecular Formula: C32H32F2N2O4
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.23
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide
• SMILES: CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc3oc4c(c(=O)c3c2)CCC4)c1
• InChI: InChI=1S/C32H32F2N2O4/c1-2-19-5-3-6-20(11-19)17-35-18-28(37)27(14-21-12-23(33)16-24(34)13-21)36-32(39)22-9-10-30-26(15-22)31(38)25-7-4-8-29(25)40-30/h3,5-6,9-13,15-16,27-28,35,37H,2,4,7-8,14,17-18H2,1H3,(H,36,39)/t27-,28+/m0/s1
• InChIKey: MXUQOBZNDWQUHT-WUFINQPMSA-N
• XLogP: 4.61
• TPSA: 91.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide (CID 68608231) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc3oc4c(c(=O)c3c2)CCC4)c1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide?

The InChIKey is MXUQOBZNDWQUHT-WUFINQPMSA-N. The full InChI is InChI=1S/C32H32F2N2O4/c1-2-19-5-3-6-20(11-19)17-35-18-28(37)27(14-21-12-23(33)16-24(34)13-21)36-32(39)22-9-10-30-26(15-22)31(38)25-7-4-8-29(25)40-30/h3,5-6,9-13,15-16,27-28,35,37H,2,4,7-8,14,17-18H2,1H3,(H,36,39)/t27-,28+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide has a molecular weight of 546.61 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide is sourced from PubChem (CID 68608231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).