N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

C21H37F2N5O — CID 140623067

IUPACN-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)(C)N/C(=N\C1CC(C2CCCCC2)NN1)NC(=O)C1CCC(F)C(F)C1
InChIInChI=1S/C21H37F2N5O/c1-21(2,3)26-20(25-19(29)14-9-10-15(22)16(23)11-14)24-18-12-17(27-28-18)13-7-5-4-6-8-13/h13-18,27-28H,4-12H2,1-3H3,(H2,24,25,26,29)
InChIKeyGJJDOAJTQTZYNW-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.10
Rot. Bonds3

About N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (PubChem CID 140623067) has the molecular formula C21H37F2N5O and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
PubChem CID140623067
Molecular FormulaC21H37F2N5O
Molecular Weight413.56 g/mol
Exact Mass413.30
IUPAC NameN-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)(C)N/C(=N\C1CC(C2CCCCC2)NN1)NC(=O)C1CCC(F)C(F)C1
InChIInChI=1S/C21H37F2N5O/c1-21(2,3)26-20(25-19(29)14-9-10-15(22)16(23)11-14)24-18-12-17(27-28-18)13-7-5-4-6-8-13/h13-18,27-28H,4-12H2,1-3H3,(H2,24,25,26,29)
InChIKeyGJJDOAJTQTZYNW-UHFFFAOYSA-N
XLogP3.10
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.10
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'}

Analyze N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (CID 140623067) is N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is CC(C)(C)N/C(=N\C1CC(C2CCCCC2)NN1)NC(=O)C1CCC(F)C(F)C1.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The InChIKey is GJJDOAJTQTZYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F2N5O/c1-21(2,3)26-20(25-19(29)14-9-10-15(22)16(23)11-14)24-18-12-17(27-28-18)13-7-5-4-6-8-13/h13-18,27-28H,4-12H2,1-3H3,(H2,24,25,26,29).
What are the key properties of N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide has a molecular weight of 413.56 g/mol, XLogP of 3.10, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).