N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide

C32H36ClF2N3O3 — CID 166086808

About N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide

N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide (PubChem CID 166086808) has the molecular formula C32H36ClF2N3O3 and a molecular weight of 584.11 g/mol. Its IUPAC name is N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide
• PubChem CID: 166086808
• Molecular Formula: C32H36ClF2N3O3
• Molecular Weight: 584.11 g/mol
• Exact Mass: 583.24
• IUPAC Name: N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide
• SMILES: CC(C)(NC(=O)CC1(NC(=O)c2coc(-c3ccc(F)cc3F)c2)CN(C2(C)CCCCC2)C1)c1cccc(Cl)c1
• InChI: InChI=1S/C32H36ClF2N3O3/c1-30(2,22-8-7-9-23(33)15-22)36-28(39)17-32(19-38(20-32)31(3)12-5-4-6-13-31)37-29(40)21-14-27(41-18-21)25-11-10-24(34)16-26(25)35/h7-11,14-16,18H,4-6,12-13,17,19-20H2,1-3H3,(H,36,39)(H,37,40)
• InChIKey: JWJIHPCCXYKSOU-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.11
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide?

The IUPAC name of N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide (CID 166086808) is N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide.

What is the SMILES notation for N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide?

The canonical SMILES for N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide is CC(C)(NC(=O)CC1(NC(=O)c2coc(-c3ccc(F)cc3F)c2)CN(C2(C)CCCCC2)C1)c1cccc(Cl)c1.

What is the InChIKey of N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide?

The InChIKey is JWJIHPCCXYKSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF2N3O3/c1-30(2,22-8-7-9-23(33)15-22)36-28(39)17-32(19-38(20-32)31(3)12-5-4-6-13-31)37-29(40)21-14-27(41-18-21)25-11-10-24(34)16-26(25)35/h7-11,14-16,18H,4-6,12-13,17,19-20H2,1-3H3,(H,36,39)(H,37,40).

What are the key properties of N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide?

N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide has a molecular weight of 584.11 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide is sourced from PubChem (CID 166086808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).