N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

C19H28ClF6N5O — CID 140747124

IUPACN-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCC1C(/N=C(/NC(=O)C2CCC(F)C(F)C2)NC2CC(F)CC(Cl)C2)NNC1C(F)(F)F
InChIInChI=1S/C19H28ClF6N5O/c1-8-15(19(24,25)26)30-31-16(8)28-18(27-12-6-10(20)5-11(21)7-12)29-17(32)9-2-3-13(22)14(23)4-9/h8-16,30-31H,2-7H2,1H3,(H2,27,28,29,32)
InChIKeyGVQATILESXINEQ-UHFFFAOYSA-N
MW491.91 g/mol
LogP3.02
Rot. Bonds3

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

N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (PubChem CID 140747124) has the molecular formula C19H28ClF6N5O and a molecular weight of 491.91 g/mol. Its IUPAC name is N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
PubChem CID140747124
Molecular FormulaC19H28ClF6N5O
Molecular Weight491.91 g/mol
Exact Mass491.19
IUPAC NameN-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCC1C(/N=C(/NC(=O)C2CCC(F)C(F)C2)NC2CC(F)CC(Cl)C2)NNC1C(F)(F)F
InChIInChI=1S/C19H28ClF6N5O/c1-8-15(19(24,25)26)30-31-16(8)28-18(27-12-6-10(20)5-11(21)7-12)29-17(32)9-2-3-13(22)14(23)4-9/h8-16,30-31H,2-7H2,1H3,(H2,27,28,29,32)
InChIKeyGVQATILESXINEQ-UHFFFAOYSA-N
XLogP3.02
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 53.02
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

2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
CID 140747127
4-chloro-N-[(Z)-N'-[5-(3-chlorocyclohexyl)pyrazolidin-3-yl]-N-(3-chloro-5-fluorocyclohexyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623045
N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140675305
3-chloro-N-[(Z)-N-(3-chloro-5-fluorocyclohexyl)-N'-(2-cyclohexylpyrazolidin-3-yl)carbamimidoyl]cyclohexane-1-carboxamide
CID 140747100
N-[(E)-N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-N-tert-butylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140675300
N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140675316
N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623133
4-fluoro-N-(4-methylcyclohexyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 152883139
4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623130
N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623213
N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide
CID 140623257
N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674737

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (CID 140747124) is N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is CC1C(/N=C(/NC(=O)C2CCC(F)C(F)C2)NC2CC(F)CC(Cl)C2)NNC1C(F)(F)F.
What is the InChIKey of N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The InChIKey is GVQATILESXINEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClF6N5O/c1-8-15(19(24,25)26)30-31-16(8)28-18(27-12-6-10(20)5-11(21)7-12)29-17(32)9-2-3-13(22)14(23)4-9/h8-16,30-31H,2-7H2,1H3,(H2,27,28,29,32).
What are the key properties of N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide has a molecular weight of 491.91 g/mol, XLogP of 3.02, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140747124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).