1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide

C17H17F4N5O2 — CID 47053189

IUPAC1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H17F4N5O2/c18-12-5-3-10(4-6-12)8-13(27)26-7-1-2-11(9-26)14(28)22-16-23-15(24-25-16)17(19,20)21/h3-6,11H,1-2,7-9H2,(H2,22,23,24,25,28)
InChIKeyZPRFGISJWVEVRL-UHFFFAOYSA-N
MW399.35 g/mol
LogP2.38
Rot. Bonds4

About 1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide

1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide (PubChem CID 47053189) has the molecular formula C17H17F4N5O2 and a molecular weight of 399.35 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
PubChem CID47053189
Molecular FormulaC17H17F4N5O2
Molecular Weight399.35 g/mol
Exact Mass399.13
IUPAC Name1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H17F4N5O2/c18-12-5-3-10(4-6-12)8-13(27)26-7-1-2-11(9-26)14(28)22-16-23-15(24-25-16)17(19,20)21/h3-6,11H,1-2,7-9H2,(H2,22,23,24,25,28)
InChIKeyZPRFGISJWVEVRL-UHFFFAOYSA-N
XLogP2.38
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(4-fluorophenyl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94168679
N',1-bis[2-(4-fluorophenyl)acetyl]piperidine-3-carbohydrazide
CID 55738620
1-[2-(4-fluorophenyl)acetyl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
CID 110001085
1-[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55809799
(3S)-1-[2-(4-fluorophenyl)acetyl]-N-(4-oxo-1H-pyridin-3-yl)piperidine-3-carboxamide
CID 94461778
methyl 2-[[2-[4-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781812
1-[2-(4-fluorophenyl)acetyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 55757623
1-[2-(4-fluorophenyl)acetyl]-N-(2-propan-2-ylphenyl)piperidine-3-carboxamide
CID 55738740
1-[2-(4-fluorophenyl)acetyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 55738275
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 56576179
N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 86939589
(3S)-1-(2-phenylacetyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94098690

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide (CID 47053189) is 1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide is O=C(Nc1n[nH]c(C(F)(F)F)n1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide?
The InChIKey is ZPRFGISJWVEVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N5O2/c18-12-5-3-10(4-6-12)8-13(27)26-7-1-2-11(9-26)14(28)22-16-23-15(24-25-16)17(19,20)21/h3-6,11H,1-2,7-9H2,(H2,22,23,24,25,28).
What are the key properties of 1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide?
1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide has a molecular weight of 399.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)acetyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 47053189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).