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

C9H13ClF3N5O2 — CID 154756727

IUPAC(2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCO[C@@H]1CN[C@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)C1.Cl
InChIInChI=1S/C9H12F3N5O2.ClH/c1-19-4-2-5(13-3-4)6(18)14-8-15-7(16-17-8)9(10,11)12;/h4-5,13H,2-3H2,1H3,(H2,14,15,16,17,18);1H/t4-,5-;/m0./s1
InChIKeySGPQAHHIYCGTRO-FHAQVOQBSA-N
MW315.68 g/mol
LogP0.56
Rot. Bonds3

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

(2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 154756727) has the molecular formula C9H13ClF3N5O2 and a molecular weight of 315.68 g/mol. Its IUPAC name is (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID154756727
Molecular FormulaC9H13ClF3N5O2
Molecular Weight315.68 g/mol
Exact Mass315.07
IUPAC Name(2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCO[C@@H]1CN[C@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)C1.Cl
InChIInChI=1S/C9H12F3N5O2.ClH/c1-19-4-2-5(13-3-4)6(18)14-8-15-7(16-17-8)9(10,11)12;/h4-5,13H,2-3H2,1H3,(H2,14,15,16,17,18);1H/t4-,5-;/m0./s1
InChIKeySGPQAHHIYCGTRO-FHAQVOQBSA-N
XLogP0.56
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 154756727) is (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride is CO[C@@H]1CN[C@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)C1.Cl.
What is the InChIKey of (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is SGPQAHHIYCGTRO-FHAQVOQBSA-N. The full InChI is InChI=1S/C9H12F3N5O2.ClH/c1-19-4-2-5(13-3-4)6(18)14-8-15-7(16-17-8)9(10,11)12;/h4-5,13H,2-3H2,1H3,(H2,14,15,16,17,18);1H/t4-,5-;/m0./s1.
What are the key properties of (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 315.68 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 154756727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).