N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

C22H37F4N5O2 — CID 140947598

About N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 140947598) has the molecular formula C22H37F4N5O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
• PubChem CID: 140947598
• Molecular Formula: C22H37F4N5O2
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.29
• IUPAC Name: N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
• SMILES: CC(C)(C)N/C(=N\C1CC(C2CCC(O)C(F)C2)NN1)NC(=O)C1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C22H37F4N5O2/c1-21(2,3)29-20(28-19(33)12-4-7-14(8-5-12)22(24,25)26)27-18-11-16(30-31-18)13-6-9-17(32)15(23)10-13/h12-18,30-32H,4-11H2,1-3H3,(H2,27,28,29,33)
• InChIKey: RDMYUSJJONZTDW-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 97.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
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-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?

The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 140947598) is N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?

The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)(C)N/C(=N\C1CC(C2CCC(O)C(F)C2)NN1)NC(=O)C1CCC(C(F)(F)F)CC1.

What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?

The InChIKey is RDMYUSJJONZTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F4N5O2/c1-21(2,3)29-20(28-19(33)12-4-7-14(8-5-12)22(24,25)26)27-18-11-16(30-31-18)13-6-9-17(32)15(23)10-13/h12-18,30-32H,4-11H2,1-3H3,(H2,27,28,29,33).

What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?

N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 2.91, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 140947598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).