1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

C32H30F3N3O4 — CID 153024773

About 1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 153024773) has the molecular formula C32H30F3N3O4 and a molecular weight of 577.60 g/mol. Its IUPAC name is 1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• PubChem CID: 153024773
• Molecular Formula: C32H30F3N3O4
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.22
• IUPAC Name: 1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(CC(=O)[C@@H]2CC(F)(F)CC[C@H]2c2oc(-c3ccc(F)cc3)nc2-c2ccc(C(=O)N3CCOCC3)cc2)CC1
• InChI: InChI=1S/C32H30F3N3O4/c33-23-7-5-21(6-8-23)29-37-27(20-1-3-22(4-2-20)30(40)38-13-15-41-16-14-38)28(42-29)24-9-10-32(34,35)17-25(24)26(39)18-31(19-36)11-12-31/h1-8,24-25H,9-18H2/t24-,25-/m1/s1
• InChIKey: VCQFLUCUZRBMFS-JWQCQUIFSA-N
• XLogP: 6.40
• TPSA: 96.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 153024773) is 1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is N#CC1(CC(=O)[C@@H]2CC(F)(F)CC[C@H]2c2oc(-c3ccc(F)cc3)nc2-c2ccc(C(=O)N3CCOCC3)cc2)CC1.

What is the InChIKey of 1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The InChIKey is VCQFLUCUZRBMFS-JWQCQUIFSA-N. The full InChI is InChI=1S/C32H30F3N3O4/c33-23-7-5-21(6-8-23)29-37-27(20-1-3-22(4-2-20)30(40)38-13-15-41-16-14-38)28(42-29)24-9-10-32(34,35)17-25(24)26(39)18-31(19-36)11-12-31/h1-8,24-25H,9-18H2/t24-,25-/m1/s1.

What are the key properties of 1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 577.60 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 153024773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).