N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide

C18H29F4N5O — CID 140623026

IUPACN-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)N/C(=N\C2CC(C(F)(F)F)NN2)NC2CCCC2)CC1F
InChIInChI=1S/C18H29F4N5O/c1-10-6-7-11(8-13(10)19)16(28)25-17(23-12-4-2-3-5-12)24-15-9-14(26-27-15)18(20,21)22/h10-15,26-27H,2-9H2,1H3,(H2,23,24,25,28)
InChIKeyCHZAQCQJRDLUSP-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.52
Rot. Bonds3

About N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide

N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide (PubChem CID 140623026) has the molecular formula C18H29F4N5O and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide
PubChem CID140623026
Molecular FormulaC18H29F4N5O
Molecular Weight407.46 g/mol
Exact Mass407.23
IUPAC NameN-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)N/C(=N\C2CC(C(F)(F)F)NN2)NC2CCCC2)CC1F
InChIInChI=1S/C18H29F4N5O/c1-10-6-7-11(8-13(10)19)16(28)25-17(23-12-4-2-3-5-12)24-15-9-14(26-27-15)18(20,21)22/h10-15,26-27H,2-9H2,1H3,(H2,23,24,25,28)
InChIKeyCHZAQCQJRDLUSP-UHFFFAOYSA-N
XLogP2.52
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.52
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'}

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Related Compounds

N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623006
3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide
CID 140623008
3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide
CID 140623009
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide
CID 140623011
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide
CID 140623029
N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623032
N-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623033
N-[(E)-N-tert-butyl-N'-[5-(4-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623034
N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide
CID 140623054
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623057
N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623059
N-[(E)-N-tert-butyl-N'-(5-cyclohexylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623067

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide (CID 140623026) is N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide is CC1CCC(C(=O)N/C(=N\C2CC(C(F)(F)F)NN2)NC2CCCC2)CC1F.
What is the InChIKey of N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide?
The InChIKey is CHZAQCQJRDLUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F4N5O/c1-10-6-7-11(8-13(10)19)16(28)25-17(23-12-4-2-3-5-12)24-15-9-14(26-27-15)18(20,21)22/h10-15,26-27H,2-9H2,1H3,(H2,23,24,25,28).
What are the key properties of N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide?
N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide has a molecular weight of 407.46 g/mol, XLogP of 2.52, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluoro-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 140623026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).