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

C16H13F6N5O2 — CID 134412395

IUPAC(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)C1=O
InChIInChI=1S/C16H13F6N5O2/c1-27-6-9(7-2-4-8(5-3-7)15(17,18)19)10(12(27)29)11(28)23-14-24-13(25-26-14)16(20,21)22/h2-5,9-10H,6H2,1H3,(H2,23,24,25,26,28)/t9-,10+/m0/s1
InChIKeyXXMDUDFKFJDQRC-VHSXEESVSA-N
MW421.30 g/mol
LogP2.65
Rot. Bonds3

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

(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide (PubChem CID 134412395) has the molecular formula C16H13F6N5O2 and a molecular weight of 421.30 g/mol. Its IUPAC name is (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
PubChem CID134412395
Molecular FormulaC16H13F6N5O2
Molecular Weight421.30 g/mol
Exact Mass421.10
IUPAC Name(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)C1=O
InChIInChI=1S/C16H13F6N5O2/c1-27-6-9(7-2-4-8(5-3-7)15(17,18)19)10(12(27)29)11(28)23-14-24-13(25-26-14)16(20,21)22/h2-5,9-10H,6H2,1H3,(H2,23,24,25,26,28)/t9-,10+/m0/s1
InChIKeyXXMDUDFKFJDQRC-VHSXEESVSA-N
XLogP2.65
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide (CID 134412395) is (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide is CN1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)Nc2n[nH]c(C(F)(F)F)n2)C1=O.
What is the InChIKey of (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide?
The InChIKey is XXMDUDFKFJDQRC-VHSXEESVSA-N. The full InChI is InChI=1S/C16H13F6N5O2/c1-27-6-9(7-2-4-8(5-3-7)15(17,18)19)10(12(27)29)11(28)23-14-24-13(25-26-14)16(20,21)22/h2-5,9-10H,6H2,1H3,(H2,23,24,25,26,28)/t9-,10+/m0/s1.
What are the key properties of (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide?
(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide has a molecular weight of 421.30 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).