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

C13H20F3N5O — CID 120951158

IUPAC(3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1nnc(CN2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)n1C
InChIInChI=1S/C13H20F3N5O/c1-7(2)12-19-18-10(20(12)3)6-21-4-8(11(17)22)9(5-21)13(14,15)16/h7-9H,4-6H2,1-3H3,(H2,17,22)/t8-,9-/m1/s1
InChIKeyOIXCYLDGDWZHEY-RKDXNWHRSA-N
MW319.33 g/mol
LogP1.03
Rot. Bonds4

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

(3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120951158) has the molecular formula C13H20F3N5O and a molecular weight of 319.33 g/mol. Its IUPAC name is (3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120951158
Molecular FormulaC13H20F3N5O
Molecular Weight319.33 g/mol
Exact Mass319.16
IUPAC Name(3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1nnc(CN2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)n1C
InChIInChI=1S/C13H20F3N5O/c1-7(2)12-19-18-10(20(12)3)6-21-4-8(11(17)22)9(5-21)13(14,15)16/h7-9H,4-6H2,1-3H3,(H2,17,22)/t8-,9-/m1/s1
InChIKeyOIXCYLDGDWZHEY-RKDXNWHRSA-N
XLogP1.03
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120951158) is (3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CC(C)c1nnc(CN2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)n1C.
What is the InChIKey of (3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is OIXCYLDGDWZHEY-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H20F3N5O/c1-7(2)12-19-18-10(20(12)3)6-21-4-8(11(17)22)9(5-21)13(14,15)16/h7-9H,4-6H2,1-3H3,(H2,17,22)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 319.33 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120951158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).