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

C16H18F3N5O — CID 91923331

IUPAC(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCc1nc([C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C16H18F3N5O/c1-9-21-15(23-22-9)13-8-24(7-12(13)14(20)25)6-10-2-4-11(5-3-10)16(17,18)19/h2-5,12-13H,6-8H2,1H3,(H2,20,25)(H,21,22,23)/t12-,13-/m1/s1
InChIKeyNQPYCLJBPVZVKU-CHWSQXEVSA-N
MW353.35 g/mol
LogP1.83
Rot. Bonds4

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

(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 91923331) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID91923331
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCc1nc([C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C16H18F3N5O/c1-9-21-15(23-22-9)13-8-24(7-12(13)14(20)25)6-10-2-4-11(5-3-10)16(17,18)19/h2-5,12-13H,6-8H2,1H3,(H2,20,25)(H,21,22,23)/t12-,13-/m1/s1
InChIKeyNQPYCLJBPVZVKU-CHWSQXEVSA-N
XLogP1.83
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 91923331) is (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is Cc1nc([C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2C(N)=O)n[nH]1.
What is the InChIKey of (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is NQPYCLJBPVZVKU-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-9-21-15(23-22-9)13-8-24(7-12(13)14(20)25)6-10-2-4-11(5-3-10)16(17,18)19/h2-5,12-13H,6-8H2,1H3,(H2,20,25)(H,21,22,23)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 353.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 91923331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).