N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

C16H24F3N3O — CID 71921245

IUPACN-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESN#CCN1CCC(CNC(=O)C2CCCCC2C(F)(F)F)CC1
InChIInChI=1S/C16H24F3N3O/c17-16(18,19)14-4-2-1-3-13(14)15(23)21-11-12-5-8-22(9-6-12)10-7-20/h12-14H,1-6,8-11H2,(H,21,23)
InChIKeyKYVRTKAMWADWMK-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.71
Rot. Bonds4

About N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 71921245) has the molecular formula C16H24F3N3O and a molecular weight of 331.38 g/mol. Its IUPAC name is N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID71921245
Molecular FormulaC16H24F3N3O
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC NameN-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESN#CCN1CCC(CNC(=O)C2CCCCC2C(F)(F)F)CC1
InChIInChI=1S/C16H24F3N3O/c17-16(18,19)14-4-2-1-3-13(14)15(23)21-11-12-5-8-22(9-6-12)10-7-20/h12-14H,1-6,8-11H2,(H,21,23)
InChIKeyKYVRTKAMWADWMK-UHFFFAOYSA-N
XLogP2.71
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 71921245) is N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is N#CCN1CCC(CNC(=O)C2CCCCC2C(F)(F)F)CC1.
What is the InChIKey of N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is KYVRTKAMWADWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O/c17-16(18,19)14-4-2-1-3-13(14)15(23)21-11-12-5-8-22(9-6-12)10-7-20/h12-14H,1-6,8-11H2,(H,21,23).
What are the key properties of N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 331.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 71921245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).