N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

C16H25F6N5O — CID 140623279

IUPACN-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC1CC(N/C(=N/CCC(F)(F)F)NC(=O)C2CCC(C(F)(F)F)CC2)NN1
InChIInChI=1S/C16H25F6N5O/c1-9-8-12(27-26-9)24-14(23-7-6-15(17,18)19)25-13(28)10-2-4-11(5-3-10)16(20,21)22/h9-12,26-27H,2-8H2,1H3,(H2,23,24,25,28)
InChIKeyAJVWTUOQAZRAJN-UHFFFAOYSA-N
MW417.40 g/mol
LogP2.58
Rot. Bonds4

About N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 140623279) has the molecular formula C16H25F6N5O and a molecular weight of 417.40 g/mol. Its IUPAC name is N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID140623279
Molecular FormulaC16H25F6N5O
Molecular Weight417.40 g/mol
Exact Mass417.20
IUPAC NameN-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC1CC(N/C(=N/CCC(F)(F)F)NC(=O)C2CCC(C(F)(F)F)CC2)NN1
InChIInChI=1S/C16H25F6N5O/c1-9-8-12(27-26-9)24-14(23-7-6-15(17,18)19)25-13(28)10-2-4-11(5-3-10)16(20,21)22/h9-12,26-27H,2-8H2,1H3,(H2,23,24,25,28)
InChIKeyAJVWTUOQAZRAJN-UHFFFAOYSA-N
XLogP2.58
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.58
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

4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
CID 140675357
N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 118376196
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-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide
CID 140675363
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623193
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-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140947598
N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide
CID 140623202
4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623130
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106834436
2-methyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
CID 106739127
N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623339

Frequently Asked Questions

What is the IUPAC name of N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 140623279) is N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is CC1CC(N/C(=N/CCC(F)(F)F)NC(=O)C2CCC(C(F)(F)F)CC2)NN1.
What is the InChIKey of N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is AJVWTUOQAZRAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F6N5O/c1-9-8-12(27-26-9)24-14(23-7-6-15(17,18)19)25-13(28)10-2-4-11(5-3-10)16(20,21)22/h9-12,26-27H,2-8H2,1H3,(H2,23,24,25,28).
What are the key properties of N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 417.40 g/mol, XLogP of 2.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 140623279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).