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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Related Compounds

4-chloro-N-[(Z)-N'-[5-(3-chlorocyclohexyl)pyrazolidin-3-yl]-N-(3-chloro-5-fluorocyclohexyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623045
N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140747124
N-[N-(3-chlorocyclohexyl)-N'-(4-fluorocyclohexyl)carbamimidoyl]-2-methyl-1,3-thiazolidine-4-carboxamide
CID 140674755
N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674737
N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide
CID 140623160
3-cyano-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide
CID 140623055
N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623339
N-(3-aminocyclobutyl)cyclooctanecarboxamide
CID 65023112
N-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
CID 140674651
3-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)cyclohexane-1-carboxamide;dihydrochloride
CID 119892062
(1S,5R)-N-cyclohexyl-3-(cyclopropanecarbonylamino)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467268
N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide
CID 140623257

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).