N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C31H35F2N5O3 — CID 42659973

About N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 42659973) has the molecular formula C31H35F2N5O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 42659973
• Molecular Formula: C31H35F2N5O3
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.27
• IUPAC Name: N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2C(=O)NC2CCCCC2)CC1
• InChI: InChI=1S/C31H35F2N5O3/c1-41-29-10-6-5-9-28(29)38-17-15-37(16-18-38)27-14-12-23(20-24(27)30(39)34-22-7-3-2-4-8-22)35-31(40)36-26-13-11-21(32)19-25(26)33/h5-6,9-14,19-20,22H,2-4,7-8,15-18H2,1H3,(H,34,39)(H2,35,36,40)
• InChIKey: FHAMYWVTPSIOMY-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 42659973) is N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

What is the SMILES notation for N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The canonical SMILES for N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2C(=O)NC2CCCCC2)CC1.

What is the InChIKey of N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The InChIKey is FHAMYWVTPSIOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O3/c1-41-29-10-6-5-9-28(29)38-17-15-37(16-18-38)27-14-12-23(20-24(27)30(39)34-22-7-3-2-4-8-22)35-31(40)36-26-13-11-21(32)19-25(26)33/h5-6,9-14,19-20,22H,2-4,7-8,15-18H2,1H3,(H,34,39)(H2,35,36,40).

What are the key properties of N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 563.65 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 42659973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).