N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide

C23H37ClF3N5O — CID 140623022

IUPACN-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
SMILESO=C(N/C(=N/C1CC(C2CCC(F)CC2)NN1)NC1CC(F)CC(Cl)C1)C1CCCC(F)C1
InChIInChI=1S/C23H37ClF3N5O/c24-15-9-18(27)11-19(10-15)28-23(30-22(33)14-2-1-3-17(26)8-14)29-21-12-20(31-32-21)13-4-6-16(25)7-5-13/h13-21,31-32H,1-12H2,(H2,28,29,30,33)
InChIKeyZNTGAQWTGQTPSQ-UHFFFAOYSA-N
MW492.03 g/mol
LogP3.80
Rot. Bonds4

About N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide

N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide (PubChem CID 140623022) has the molecular formula C23H37ClF3N5O and a molecular weight of 492.03 g/mol. Its IUPAC name is N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
PubChem CID140623022
Molecular FormulaC23H37ClF3N5O
Molecular Weight492.03 g/mol
Exact Mass491.26
IUPAC NameN-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
SMILESO=C(N/C(=N/C1CC(C2CCC(F)CC2)NN1)NC1CC(F)CC(Cl)C1)C1CCCC(F)C1
InChIInChI=1S/C23H37ClF3N5O/c24-15-9-18(27)11-19(10-15)28-23(30-22(33)14-2-1-3-17(26)8-14)29-21-12-20(31-32-21)13-4-6-16(25)7-5-13/h13-21,31-32H,1-12H2,(H2,28,29,30,33)
InChIKeyZNTGAQWTGQTPSQ-UHFFFAOYSA-N
XLogP3.80
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 53.80
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 N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]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 N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide (CID 140623022) is N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide is O=C(N/C(=N/C1CC(C2CCC(F)CC2)NN1)NC1CC(F)CC(Cl)C1)C1CCCC(F)C1.
What is the InChIKey of N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The InChIKey is ZNTGAQWTGQTPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClF3N5O/c24-15-9-18(27)11-19(10-15)28-23(30-22(33)14-2-1-3-17(26)8-14)29-21-12-20(31-32-21)13-4-6-16(25)7-5-13/h13-21,31-32H,1-12H2,(H2,28,29,30,33).
What are the key properties of N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide has a molecular weight of 492.03 g/mol, XLogP of 3.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).