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

C9H12F3N5O2 — CID 154756728

IUPAC(2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
SMILESCO[C@@H]1CN[C@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)C1
InChIInChI=1S/C9H12F3N5O2/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)/t4-,5-/m0/s1
InChIKeyVFGATDZSTUIGQQ-WHFBIAKZSA-N
MW279.22 g/mol
LogP0.14
Rot. Bonds3

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

(2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 154756728) has the molecular formula C9H12F3N5O2 and a molecular weight of 279.22 g/mol. Its IUPAC name is (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID154756728
Molecular FormulaC9H12F3N5O2
Molecular Weight279.22 g/mol
Exact Mass279.09
IUPAC Name(2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
SMILESCO[C@@H]1CN[C@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)C1
InChIInChI=1S/C9H12F3N5O2/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)/t4-,5-/m0/s1
InChIKeyVFGATDZSTUIGQQ-WHFBIAKZSA-N
XLogP0.14
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 119263999
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
CID 119264000
4,4-difluoro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 120346759
4,4-difluoro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
CID 120346760
(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide;hydrochloride
CID 120917748
(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]morpholine-3-carboxamide
CID 120917749
3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one
CID 154738864
(2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 154756727
(2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide
CID 154855518
(2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
CID 167805709
1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
CID 167886256
4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 61214072

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?
The IUPAC name of (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide (CID 154756728) is (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide is CO[C@@H]1CN[C@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)C1.
What is the InChIKey of (2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is VFGATDZSTUIGQQ-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H12F3N5O2/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)/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?
(2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 279.22 g/mol, XLogP of 0.14, 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 is sourced from PubChem (CID 154756728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).