4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide

C21H36Cl2FN5O — CID 140623020

IUPAC4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
SMILESCC(C)C/N=C(\NC(=O)C1CCC(Cl)C(F)C1)NC1CC(C2CCC(Cl)CC2)NN1
InChIInChI=1S/C21H36Cl2FN5O/c1-12(2)11-25-21(27-20(30)14-5-8-16(23)17(24)9-14)26-19-10-18(28-29-19)13-3-6-15(22)7-4-13/h12-19,28-29H,3-11H2,1-2H3,(H2,25,26,27,30)
InChIKeyZVBLDDPRRBSQAO-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.44
Rot. Bonds5

About 4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide

4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide (PubChem CID 140623020) has the molecular formula C21H36Cl2FN5O and a molecular weight of 464.46 g/mol. Its IUPAC name is 4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
PubChem CID140623020
Molecular FormulaC21H36Cl2FN5O
Molecular Weight464.46 g/mol
Exact Mass463.23
IUPAC Name4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
SMILESCC(C)C/N=C(\NC(=O)C1CCC(Cl)C(F)C1)NC1CC(C2CCC(Cl)CC2)NN1
InChIInChI=1S/C21H36Cl2FN5O/c1-12(2)11-25-21(27-20(30)14-5-8-16(23)17(24)9-14)26-19-10-18(28-29-19)13-3-6-15(22)7-4-13/h12-19,28-29H,3-11H2,1-2H3,(H2,25,26,27,30)
InChIKeyZVBLDDPRRBSQAO-UHFFFAOYSA-N
XLogP3.44
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze 4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The IUPAC name of 4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide (CID 140623020) is 4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for 4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The canonical SMILES for 4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide is CC(C)C/N=C(\NC(=O)C1CCC(Cl)C(F)C1)NC1CC(C2CCC(Cl)CC2)NN1.
What is the InChIKey of 4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The InChIKey is ZVBLDDPRRBSQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36Cl2FN5O/c1-12(2)11-25-21(27-20(30)14-5-8-16(23)17(24)9-14)26-19-10-18(28-29-19)13-3-6-15(22)7-4-13/h12-19,28-29H,3-11H2,1-2H3,(H2,25,26,27,30).
What are the key properties of 4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide has a molecular weight of 464.46 g/mol, XLogP of 3.44, 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-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).