4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide

C23H38ClF2N5O2 — CID 140623104

IUPAC4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide
SMILESCC1(C/N=C(\NC(=O)C2CCC(Cl)C(F)C2)NC2CC(C3CCC(F)CC3)NN2)CCCO1
InChIInChI=1S/C23H38ClF2N5O2/c1-23(9-2-10-33-23)13-27-22(29-21(32)15-5-8-17(24)18(26)11-15)28-20-12-19(30-31-20)14-3-6-16(25)7-4-14/h14-20,30-31H,2-13H2,1H3,(H2,27,28,29,32)
InChIKeyVRKHBVVFOUBRFC-UHFFFAOYSA-N
MW490.04 g/mol
LogP3.08
Rot. Bonds5

About 4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide

4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 140623104) has the molecular formula C23H38ClF2N5O2 and a molecular weight of 490.04 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide
PubChem CID140623104
Molecular FormulaC23H38ClF2N5O2
Molecular Weight490.04 g/mol
Exact Mass489.27
IUPAC Name4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide
SMILESCC1(C/N=C(\NC(=O)C2CCC(Cl)C(F)C2)NC2CC(C3CCC(F)CC3)NN2)CCCO1
InChIInChI=1S/C23H38ClF2N5O2/c1-23(9-2-10-33-23)13-27-22(29-21(32)15-5-8-17(24)18(26)11-15)28-20-12-19(30-31-20)14-3-6-16(25)7-4-14/h14-20,30-31H,2-13H2,1H3,(H2,27,28,29,32)
InChIKeyVRKHBVVFOUBRFC-UHFFFAOYSA-N
XLogP3.08
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.04
LogP ≤ 53.08
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide (CID 140623104) is 4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide is CC1(C/N=C(\NC(=O)C2CCC(Cl)C(F)C2)NC2CC(C3CCC(F)CC3)NN2)CCCO1.
What is the InChIKey of 4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is VRKHBVVFOUBRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38ClF2N5O2/c1-23(9-2-10-33-23)13-27-22(29-21(32)15-5-8-17(24)18(26)11-15)28-20-12-19(30-31-20)14-3-6-16(25)7-4-14/h14-20,30-31H,2-13H2,1H3,(H2,27,28,29,32).
What are the key properties of 4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide?
4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 490.04 g/mol, XLogP of 3.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140623104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).