N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide

C20H32ClF4N5O — CID 140623048

IUPACN-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide
SMILESCC1CCCC(C(=O)N/C(=N\CC2CCC(F)CC2Cl)NC2CC(C(F)(F)F)NN2)C1
InChIInChI=1S/C20H32ClF4N5O/c1-11-3-2-4-12(7-11)18(31)28-19(26-10-13-5-6-14(22)8-15(13)21)27-17-9-16(29-30-17)20(23,24)25/h11-17,29-30H,2-10H2,1H3,(H2,26,27,28,31)
InChIKeyGEQCHBNOSDYBKQ-UHFFFAOYSA-N
MW469.96 g/mol
LogP3.38
Rot. Bonds4

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

N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide (PubChem CID 140623048) has the molecular formula C20H32ClF4N5O and a molecular weight of 469.96 g/mol. Its IUPAC name is N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide
PubChem CID140623048
Molecular FormulaC20H32ClF4N5O
Molecular Weight469.96 g/mol
Exact Mass469.22
IUPAC NameN-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide
SMILESCC1CCCC(C(=O)N/C(=N\CC2CCC(F)CC2Cl)NC2CC(C(F)(F)F)NN2)C1
InChIInChI=1S/C20H32ClF4N5O/c1-11-3-2-4-12(7-11)18(31)28-19(26-10-13-5-6-14(22)8-15(13)21)27-17-9-16(29-30-17)20(23,24)25/h11-17,29-30H,2-10H2,1H3,(H2,26,27,28,31)
InChIKeyGEQCHBNOSDYBKQ-UHFFFAOYSA-N
XLogP3.38
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.96
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide (CID 140623048) is N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide is CC1CCCC(C(=O)N/C(=N\CC2CCC(F)CC2Cl)NC2CC(C(F)(F)F)NN2)C1.
What is the InChIKey of N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide?
The InChIKey is GEQCHBNOSDYBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClF4N5O/c1-11-3-2-4-12(7-11)18(31)28-19(26-10-13-5-6-14(22)8-15(13)21)27-17-9-16(29-30-17)20(23,24)25/h11-17,29-30H,2-10H2,1H3,(H2,26,27,28,31).
What are the key properties of N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide?
N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide has a molecular weight of 469.96 g/mol, XLogP of 3.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 140623048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).