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

C24H42F3N5O2 — CID 140623302

IUPAC3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide
SMILESCC(C)OCCC/N=C(\NC(=O)C1CCC(F)C(F)C1)NC1CC(C2CCC(C)C(F)C2)NN1
InChIInChI=1S/C24H42F3N5O2/c1-14(2)34-10-4-9-28-24(30-23(33)17-7-8-18(25)20(27)12-17)29-22-13-21(31-32-22)16-6-5-15(3)19(26)11-16/h14-22,31-32H,4-13H2,1-3H3,(H2,28,29,30,33)
InChIKeyQTDBEBKPGNJYNR-UHFFFAOYSA-N
MW489.63 g/mol
LogP3.31
Rot. Bonds8

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

3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 140623302) has the molecular formula C24H42F3N5O2 and a molecular weight of 489.63 g/mol. Its IUPAC name is 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide
PubChem CID140623302
Molecular FormulaC24H42F3N5O2
Molecular Weight489.63 g/mol
Exact Mass489.33
IUPAC Name3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide
SMILESCC(C)OCCC/N=C(\NC(=O)C1CCC(F)C(F)C1)NC1CC(C2CCC(C)C(F)C2)NN1
InChIInChI=1S/C24H42F3N5O2/c1-14(2)34-10-4-9-28-24(30-23(33)17-7-8-18(25)20(27)12-17)29-22-13-21(31-32-22)16-6-5-15(3)19(26)11-16/h14-22,31-32H,4-13H2,1-3H3,(H2,28,29,30,33)
InChIKeyQTDBEBKPGNJYNR-UHFFFAOYSA-N
XLogP3.31
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide (CID 140623302) is 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide is CC(C)OCCC/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'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is QTDBEBKPGNJYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42F3N5O2/c1-14(2)34-10-4-9-28-24(30-23(33)17-7-8-18(25)20(27)12-17)29-22-13-21(31-32-22)16-6-5-15(3)19(26)11-16/h14-22,31-32H,4-13H2,1-3H3,(H2,28,29,30,33).
What are the key properties of 3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide?
3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 489.63 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 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'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140623302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).