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

C10H15ClF3N5O — CID 120616708

IUPAC(2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)CCN1.Cl
InChIInChI=1S/C10H14F3N5O.ClH/c1-5-4-6(2-3-14-5)7(19)15-9-16-8(17-18-9)10(11,12)13;/h5-6,14H,2-4H2,1H3,(H2,15,16,17,18,19);1H/t5-,6-;/m0./s1
InChIKeyRUYPVEIKWGLLQT-GEMLJDPKSA-N
MW313.71 g/mol
LogP1.57
Rot. Bonds2

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

(2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120616708) has the molecular formula C10H15ClF3N5O and a molecular weight of 313.71 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride
PubChem CID120616708
Molecular FormulaC10H15ClF3N5O
Molecular Weight313.71 g/mol
Exact Mass313.09
IUPAC Name(2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)CCN1.Cl
InChIInChI=1S/C10H14F3N5O.ClH/c1-5-4-6(2-3-14-5)7(19)15-9-16-8(17-18-9)10(11,12)13;/h5-6,14H,2-4H2,1H3,(H2,15,16,17,18,19);1H/t5-,6-;/m0./s1
InChIKeyRUYPVEIKWGLLQT-GEMLJDPKSA-N
XLogP1.57
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride (CID 120616708) is (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)CCN1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is RUYPVEIKWGLLQT-GEMLJDPKSA-N. The full InChI is InChI=1S/C10H14F3N5O.ClH/c1-5-4-6(2-3-14-5)7(19)15-9-16-8(17-18-9)10(11,12)13;/h5-6,14H,2-4H2,1H3,(H2,15,16,17,18,19);1H/t5-,6-;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 313.71 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120616708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).