N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide

C12H18F3N5O — CID 114908990

IUPACN-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide
SMILESO=C(NCCCn1ccnn1)C1CCC(C(F)(F)F)CN1
InChIInChI=1S/C12H18F3N5O/c13-12(14,15)9-2-3-10(17-8-9)11(21)16-4-1-6-20-7-5-18-19-20/h5,7,9-10,17H,1-4,6,8H2,(H,16,21)
InChIKeyRJRKKUKOUHFISG-UHFFFAOYSA-N
MW305.30 g/mol
LogP0.71
Rot. Bonds5

About N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide

N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide (PubChem CID 114908990) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide
PubChem CID114908990
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC NameN-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide
SMILESO=C(NCCCn1ccnn1)C1CCC(C(F)(F)F)CN1
InChIInChI=1S/C12H18F3N5O/c13-12(14,15)9-2-3-10(17-8-9)11(21)16-4-1-6-20-7-5-18-19-20/h5,7,9-10,17H,1-4,6,8H2,(H,16,21)
InChIKeyRJRKKUKOUHFISG-UHFFFAOYSA-N
XLogP0.71
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide?
The IUPAC name of N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide (CID 114908990) is N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide.
What is the SMILES notation for N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide?
The canonical SMILES for N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide is O=C(NCCCn1ccnn1)C1CCC(C(F)(F)F)CN1.
What is the InChIKey of N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide?
The InChIKey is RJRKKUKOUHFISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c13-12(14,15)9-2-3-10(17-8-9)11(21)16-4-1-6-20-7-5-18-19-20/h5,7,9-10,17H,1-4,6,8H2,(H,16,21).
What are the key properties of N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide?
N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide has a molecular weight of 305.30 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)piperidine-2-carboxamide is sourced from PubChem (CID 114908990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).