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

C12H16F3N5O2 — CID 95287485

IUPAC(2S)-1-propanoyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide
SMILESCCC(=O)N1CCCC[C@H]1C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N5O2/c1-2-8(21)20-6-4-3-5-7(20)9(22)16-11-17-10(18-19-11)12(13,14)15/h7H,2-6H2,1H3,(H2,16,17,18,19,22)/t7-/m0/s1
InChIKeyICJWPCWSSPTYAV-ZETCQYMHSA-N
MW319.29 g/mol
LogP1.55
Rot. Bonds3

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

(2S)-1-propanoyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide (PubChem CID 95287485) has the molecular formula C12H16F3N5O2 and a molecular weight of 319.29 g/mol. Its IUPAC name is (2S)-1-propanoyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-propanoyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide
PubChem CID95287485
Molecular FormulaC12H16F3N5O2
Molecular Weight319.29 g/mol
Exact Mass319.13
IUPAC Name(2S)-1-propanoyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide
SMILESCCC(=O)N1CCCC[C@H]1C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N5O2/c1-2-8(21)20-6-4-3-5-7(20)9(22)16-11-17-10(18-19-11)12(13,14)15/h7H,2-6H2,1H3,(H2,16,17,18,19,22)/t7-/m0/s1
InChIKeyICJWPCWSSPTYAV-ZETCQYMHSA-N
XLogP1.55
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-propanoyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-propanoyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide (CID 95287485) is (2S)-1-propanoyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-propanoyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-propanoyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide is CCC(=O)N1CCCC[C@H]1C(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of (2S)-1-propanoyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide?
The InChIKey is ICJWPCWSSPTYAV-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16F3N5O2/c1-2-8(21)20-6-4-3-5-7(20)9(22)16-11-17-10(18-19-11)12(13,14)15/h7H,2-6H2,1H3,(H2,16,17,18,19,22)/t7-/m0/s1.
What are the key properties of (2S)-1-propanoyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide?
(2S)-1-propanoyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide has a molecular weight of 319.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-propanoyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 95287485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).