3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide

C12H18F3N5O — CID 119675886

IUPAC3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESCC(CC(=O)Nc1n[nH]c(C(F)(F)F)n1)C1CCNCC1
InChIInChI=1S/C12H18F3N5O/c1-7(8-2-4-16-5-3-8)6-9(21)17-11-18-10(19-20-11)12(13,14)15/h7-8,16H,2-6H2,1H3,(H2,17,18,19,20,21)
InChIKeyMXOLPMYQRIQZSW-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.79
Rot. Bonds4

About 3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide

3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide (PubChem CID 119675886) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide.

Molecular Properties

Compound Name3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
PubChem CID119675886
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESCC(CC(=O)Nc1n[nH]c(C(F)(F)F)n1)C1CCNCC1
InChIInChI=1S/C12H18F3N5O/c1-7(8-2-4-16-5-3-8)6-9(21)17-11-18-10(19-20-11)12(13,14)15/h7-8,16H,2-6H2,1H3,(H2,17,18,19,20,21)
InChIKeyMXOLPMYQRIQZSW-UHFFFAOYSA-N
XLogP1.79
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The IUPAC name of 3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide (CID 119675886) is 3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide.
What is the SMILES notation for 3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The canonical SMILES for 3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide is CC(CC(=O)Nc1n[nH]c(C(F)(F)F)n1)C1CCNCC1.
What is the InChIKey of 3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The InChIKey is MXOLPMYQRIQZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-7(8-2-4-16-5-3-8)6-9(21)17-11-18-10(19-20-11)12(13,14)15/h7-8,16H,2-6H2,1H3,(H2,17,18,19,20,21).
What are the key properties of 3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide has a molecular weight of 305.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide is sourced from PubChem (CID 119675886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).