3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide

C23H38Cl2FN5O — CID 140747100

IUPAC3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide
SMILESO=C(N/C(=N\C1CCNN1C1CCCCC1)NC1CC(F)CC(Cl)C1)C1CCCC(Cl)C1
InChIInChI=1S/C23H38Cl2FN5O/c24-16-6-4-5-15(11-16)22(32)30-23(28-19-13-17(25)12-18(26)14-19)29-21-9-10-27-31(21)20-7-2-1-3-8-20/h15-21,27H,1-14H2,(H2,28,29,30,32)
InChIKeyJQJKKWCJNHZZFD-UHFFFAOYSA-N
MW490.50 g/mol
LogP4.21
Rot. Bonds4

About 3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide

3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 140747100) has the molecular formula C23H38Cl2FN5O and a molecular weight of 490.50 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide
PubChem CID140747100
Molecular FormulaC23H38Cl2FN5O
Molecular Weight490.50 g/mol
Exact Mass489.24
IUPAC Name3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide
SMILESO=C(N/C(=N\C1CCNN1C1CCCCC1)NC1CC(F)CC(Cl)C1)C1CCCC(Cl)C1
InChIInChI=1S/C23H38Cl2FN5O/c24-16-6-4-5-15(11-16)22(32)30-23(28-19-13-17(25)12-18(26)14-19)29-21-9-10-27-31(21)20-7-2-1-3-8-20/h15-21,27H,1-14H2,(H2,28,29,30,32)
InChIKeyJQJKKWCJNHZZFD-UHFFFAOYSA-N
XLogP4.21
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 54.21
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide (CID 140747100) is 3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide is O=C(N/C(=N\C1CCNN1C1CCCCC1)NC1CC(F)CC(Cl)C1)C1CCCC(Cl)C1.
What is the InChIKey of 3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is JQJKKWCJNHZZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38Cl2FN5O/c24-16-6-4-5-15(11-16)22(32)30-23(28-19-13-17(25)12-18(26)14-19)29-21-9-10-27-31(21)20-7-2-1-3-8-20/h15-21,27H,1-14H2,(H2,28,29,30,32).
What are the key properties of 3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide?
3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 490.50 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140747100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).