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

C24H39Cl2F2N5O2 — CID 140623013

IUPAC4-chloro-N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
SMILESCOC1CCC(C2CC(/N=C(/NC(=O)C3CCC(Cl)C(F)C3)NC3CC(F)CC(Cl)C3)NN2)CC1
InChIInChI=1S/C24H39Cl2F2N5O2/c1-35-18-5-2-13(3-6-18)21-12-22(33-32-21)30-24(29-17-10-15(25)9-16(27)11-17)31-23(34)14-4-7-19(26)20(28)8-14/h13-22,32-33H,2-12H2,1H3,(H2,29,30,31,34)
InChIKeyNUFQCTONJUTKTE-UHFFFAOYSA-N
MW538.51 g/mol
LogP3.69
Rot. Bonds5

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

4-chloro-N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide (PubChem CID 140623013) has the molecular formula C24H39Cl2F2N5O2 and a molecular weight of 538.51 g/mol. Its IUPAC name is 4-chloro-N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
PubChem CID140623013
Molecular FormulaC24H39Cl2F2N5O2
Molecular Weight538.51 g/mol
Exact Mass537.24
IUPAC Name4-chloro-N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
SMILESCOC1CCC(C2CC(/N=C(/NC(=O)C3CCC(Cl)C(F)C3)NC3CC(F)CC(Cl)C3)NN2)CC1
InChIInChI=1S/C24H39Cl2F2N5O2/c1-35-18-5-2-13(3-6-18)21-12-22(33-32-21)30-24(29-17-10-15(25)9-16(27)11-17)31-23(34)14-4-7-19(26)20(28)8-14/h13-22,32-33H,2-12H2,1H3,(H2,29,30,31,34)
InChIKeyNUFQCTONJUTKTE-UHFFFAOYSA-N
XLogP3.69
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)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 4-chloro-N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The IUPAC name of 4-chloro-N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide (CID 140623013) is 4-chloro-N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for 4-chloro-N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The canonical SMILES for 4-chloro-N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide is COC1CCC(C2CC(/N=C(/NC(=O)C3CCC(Cl)C(F)C3)NC3CC(F)CC(Cl)C3)NN2)CC1.
What is the InChIKey of 4-chloro-N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The InChIKey is NUFQCTONJUTKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39Cl2F2N5O2/c1-35-18-5-2-13(3-6-18)21-12-22(33-32-21)30-24(29-17-10-15(25)9-16(27)11-17)31-23(34)14-4-7-19(26)20(28)8-14/h13-22,32-33H,2-12H2,1H3,(H2,29,30,31,34).
What are the key properties of 4-chloro-N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
4-chloro-N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide has a molecular weight of 538.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).