N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide

C23H32Cl2F2N4O — CID 156704383

About N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide

N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide (PubChem CID 156704383) has the molecular formula C23H32Cl2F2N4O and a molecular weight of 489.44 g/mol. Its IUPAC name is N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide
• PubChem CID: 156704383
• Molecular Formula: C23H32Cl2F2N4O
• Molecular Weight: 489.44 g/mol
• Exact Mass: 488.19
• IUPAC Name: N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide
• SMILES: C[C@@H]1CN(CCC2CCC(NC(=O)N3CC(F)(F)C3)CC2)CCN1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C23H32Cl2F2N4O/c1-16-13-29(11-12-31(16)20-4-2-3-19(24)21(20)25)10-9-17-5-7-18(8-6-17)28-22(32)30-14-23(26,27)15-30/h2-4,16-18H,5-15H2,1H3,(H,28,32)/t16-,17?,18?/m1/s1
• InChIKey: KTYVZPRCRGSKAR-WWDZGPRUSA-N
• XLogP: 5.11
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.44
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide?

The IUPAC name of N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide (CID 156704383) is N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide.

What is the SMILES notation for N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide?

The canonical SMILES for N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide is C[C@@H]1CN(CCC2CCC(NC(=O)N3CC(F)(F)C3)CC2)CCN1c1cccc(Cl)c1Cl.

What is the InChIKey of N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide?

The InChIKey is KTYVZPRCRGSKAR-WWDZGPRUSA-N. The full InChI is InChI=1S/C23H32Cl2F2N4O/c1-16-13-29(11-12-31(16)20-4-2-3-19(24)21(20)25)10-9-17-5-7-18(8-6-17)28-22(32)30-14-23(26,27)15-30/h2-4,16-18H,5-15H2,1H3,(H,28,32)/t16-,17?,18?/m1/s1.

What are the key properties of N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide?

N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide has a molecular weight of 489.44 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(3R)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide is sourced from PubChem (CID 156704383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).