4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one

C30H31ClF2N2O3 — CID 167606807

About 4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one

4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one (PubChem CID 167606807) has the molecular formula C30H31ClF2N2O3 and a molecular weight of 541.04 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one
• PubChem CID: 167606807
• Molecular Formula: C30H31ClF2N2O3
• Molecular Weight: 541.04 g/mol
• Exact Mass: 540.20
• IUPAC Name: 4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one
• SMILES: CC(C)(CC(=O)CC1(CC(=O)c2cc(-c3ccc(F)cc3F)on2)CN(CC2CC2)C1)c1cccc(Cl)c1
• InChI: InChI=1S/C30H31ClF2N2O3/c1-29(2,20-4-3-5-21(31)10-20)13-23(36)14-30(17-35(18-30)16-19-6-7-19)15-27(37)26-12-28(38-34-26)24-9-8-22(32)11-25(24)33/h3-5,8-12,19H,6-7,13-18H2,1-2H3
• InChIKey: KMLITXCEOZUGJC-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 63.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.04
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one?

The IUPAC name of 4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one (CID 167606807) is 4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one.

What is the SMILES notation for 4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one?

The canonical SMILES for 4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one is CC(C)(CC(=O)CC1(CC(=O)c2cc(-c3ccc(F)cc3F)on2)CN(CC2CC2)C1)c1cccc(Cl)c1.

What is the InChIKey of 4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one?

The InChIKey is KMLITXCEOZUGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N2O3/c1-29(2,20-4-3-5-21(31)10-20)13-23(36)14-30(17-35(18-30)16-19-6-7-19)15-27(37)26-12-28(38-34-26)24-9-8-22(32)11-25(24)33/h3-5,8-12,19H,6-7,13-18H2,1-2H3.

What are the key properties of 4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one?

4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one has a molecular weight of 541.04 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-1-[1-(cyclopropylmethyl)-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methylpentan-2-one is sourced from PubChem (CID 167606807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).