N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

C24H41F4N5O2 — CID 140623093

About N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 140623093) has the molecular formula C24H41F4N5O2 and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
• PubChem CID: 140623093
• Molecular Formula: C24H41F4N5O2
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.32
• IUPAC Name: N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
• SMILES: COC1CCC(C2CC(N/C(=N/CC(C)(C)C)NC(=O)C3CCC(C(F)(F)F)CC3)NN2)CC1F
• InChI: InChI=1S/C24H41F4N5O2/c1-23(2,3)13-29-22(31-21(34)14-5-8-16(9-6-14)24(26,27)28)30-20-12-18(32-33-20)15-7-10-19(35-4)17(25)11-15/h14-20,32-33H,5-13H2,1-4H3,(H2,29,30,31,34)
• InChIKey: AVKFGUVKGHRWPS-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 86.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?

The IUPAC name of N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 140623093) is N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?

The canonical SMILES for N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is COC1CCC(C2CC(N/C(=N/CC(C)(C)C)NC(=O)C3CCC(C(F)(F)F)CC3)NN2)CC1F.

What is the InChIKey of N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?

The InChIKey is AVKFGUVKGHRWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41F4N5O2/c1-23(2,3)13-29-22(31-21(34)14-5-8-16(9-6-14)24(26,27)28)30-20-12-18(32-33-20)15-7-10-19(35-4)17(25)11-15/h14-20,32-33H,5-13H2,1-4H3,(H2,29,30,31,34).

What are the key properties of N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?

N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 3.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-(2,2-dimethylpropyl)-N-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 140623093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).