4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide

C24H39Cl2F2N5O — CID 140623150

About 4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide

4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 140623150) has the molecular formula C24H39Cl2F2N5O and a molecular weight of 522.51 g/mol. Its IUPAC name is 4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
• PubChem CID: 140623150
• Molecular Formula: C24H39Cl2F2N5O
• Molecular Weight: 522.51 g/mol
• Exact Mass: 521.25
• IUPAC Name: 4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
• SMILES: O=C(N/C(=N\CC1CCC(F)CC1Cl)NC1CC(C2CCC(F)CC2)NN1)C1CCC(Cl)CC1
• InChI: InChI=1S/C24H39Cl2F2N5O/c25-17-6-1-15(2-7-17)23(34)31-24(29-13-16-5-10-19(28)11-20(16)26)30-22-12-21(32-33-22)14-3-8-18(27)9-4-14/h14-22,32-33H,1-13H2,(H2,29,30,31,34)
• InChIKey: GMCVWXOKPZMPBI-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 77.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide (CID 140623150) is 4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide is O=C(N/C(=N\CC1CCC(F)CC1Cl)NC1CC(C2CCC(F)CC2)NN1)C1CCC(Cl)CC1.

What is the InChIKey of 4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?

The InChIKey is GMCVWXOKPZMPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39Cl2F2N5O/c25-17-6-1-15(2-7-17)23(34)31-24(29-13-16-5-10-19(28)11-20(16)26)30-22-12-21(32-33-22)14-3-8-18(27)9-4-14/h14-22,32-33H,1-13H2,(H2,29,30,31,34).

What are the key properties of 4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?

4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 522.51 g/mol, XLogP of 4.31, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140623150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).