3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide

C23H40F3N5O — CID 140623008

IUPAC3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide
SMILESCCC(C)C/N=C(\NC(=O)C1CCC(F)C(F)C1)NC1CC(C2CCC(C)C(F)C2)NN1
InChIInChI=1S/C23H40F3N5O/c1-4-13(2)12-27-23(29-22(32)16-7-8-17(24)19(26)10-16)28-21-11-20(30-31-21)15-6-5-14(3)18(25)9-15/h13-21,30-31H,4-12H2,1-3H3,(H2,27,28,29,32)
InChIKeyFCZSRPROLFRRDH-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.54
Rot. Bonds6

About 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide

3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 140623008) has the molecular formula C23H40F3N5O and a molecular weight of 459.60 g/mol. Its IUPAC name is 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide
PubChem CID140623008
Molecular FormulaC23H40F3N5O
Molecular Weight459.60 g/mol
Exact Mass459.32
IUPAC Name3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide
SMILESCCC(C)C/N=C(\NC(=O)C1CCC(F)C(F)C1)NC1CC(C2CCC(C)C(F)C2)NN1
InChIInChI=1S/C23H40F3N5O/c1-4-13(2)12-27-23(29-22(32)16-7-8-17(24)19(26)10-16)28-21-11-20(30-31-21)15-6-5-14(3)18(25)9-15/h13-21,30-31H,4-12H2,1-3H3,(H2,27,28,29,32)
InChIKeyFCZSRPROLFRRDH-UHFFFAOYSA-N
XLogP3.54
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide (CID 140623008) is 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide is CCC(C)C/N=C(\NC(=O)C1CCC(F)C(F)C1)NC1CC(C2CCC(C)C(F)C2)NN1.
What is the InChIKey of 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is FCZSRPROLFRRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F3N5O/c1-4-13(2)12-27-23(29-22(32)16-7-8-17(24)19(26)10-16)28-21-11-20(30-31-21)15-6-5-14(3)18(25)9-15/h13-21,30-31H,4-12H2,1-3H3,(H2,27,28,29,32).
What are the key properties of 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide?
3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140623008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).