4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide

C21H35ClF3N5O — CID 140623130

IUPAC4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
SMILESCC(C)C/N=C(\NC(=O)C1CCC(Cl)C(F)C1)NC1CC(C2CC(F)CC(F)C2)NN1
InChIInChI=1S/C21H35ClF3N5O/c1-11(2)10-26-21(28-20(31)12-3-4-16(22)17(25)7-12)27-19-9-18(29-30-19)13-5-14(23)8-15(24)6-13/h11-19,29-30H,3-10H2,1-2H3,(H2,26,27,28,31)
InChIKeyQXNFGRITHLJKIB-UHFFFAOYSA-N
MW465.99 g/mol
LogP3.12
Rot. Bonds5

About 4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide

4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide (PubChem CID 140623130) has the molecular formula C21H35ClF3N5O and a molecular weight of 465.99 g/mol. Its IUPAC name is 4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
PubChem CID140623130
Molecular FormulaC21H35ClF3N5O
Molecular Weight465.99 g/mol
Exact Mass465.25
IUPAC Name4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
SMILESCC(C)C/N=C(\NC(=O)C1CCC(Cl)C(F)C1)NC1CC(C2CC(F)CC(F)C2)NN1
InChIInChI=1S/C21H35ClF3N5O/c1-11(2)10-26-21(28-20(31)12-3-4-16(22)17(25)7-12)27-19-9-18(29-30-19)13-5-14(23)8-15(24)6-13/h11-19,29-30H,3-10H2,1-2H3,(H2,26,27,28,31)
InChIKeyQXNFGRITHLJKIB-UHFFFAOYSA-N
XLogP3.12
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.12
H-Bond Donors ≤ 54
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

N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623339
N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide
CID 140623257
N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide
CID 140623202
4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623220
4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
CID 140623150
3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide
CID 140623302
N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
CID 140674765
4-chloro-N-[(Z)-N'-[5-(3-chlorocyclohexyl)pyrazolidin-3-yl]-N-(3-chloro-5-fluorocyclohexyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623045
N-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
CID 140674719
N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623133
N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide
CID 140623252
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623193

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The IUPAC name of 4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide (CID 140623130) is 4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for 4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The canonical SMILES for 4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide is CC(C)C/N=C(\NC(=O)C1CCC(Cl)C(F)C1)NC1CC(C2CC(F)CC(F)C2)NN1.
What is the InChIKey of 4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The InChIKey is QXNFGRITHLJKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClF3N5O/c1-11(2)10-26-21(28-20(31)12-3-4-16(22)17(25)7-12)27-19-9-18(29-30-19)13-5-14(23)8-15(24)6-13/h11-19,29-30H,3-10H2,1-2H3,(H2,26,27,28,31).
What are the key properties of 4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide has a molecular weight of 465.99 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).