(3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C21H23F3N2O — CID 46214606

IUPAC(3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)(NC(=O)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H23F3N2O/c1-20(2,15-6-4-3-5-7-15)26-19(27)18-13-25-12-17(18)14-8-10-16(11-9-14)21(22,23)24/h3-11,17-18,25H,12-13H2,1-2H3,(H,26,27)/t17-,18+/m1/s1
InChIKeyMBRSZUIYSLGAJQ-MSOLQXFVSA-N
MW376.42 g/mol
LogP4.06
Rot. Bonds4

About (3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 46214606) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is (3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID46214606
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name(3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)(NC(=O)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H23F3N2O/c1-20(2,15-6-4-3-5-7-15)26-19(27)18-13-25-12-17(18)14-8-10-16(11-9-14)21(22,23)24/h3-11,17-18,25H,12-13H2,1-2H3,(H,26,27)/t17-,18+/m1/s1
InChIKeyMBRSZUIYSLGAJQ-MSOLQXFVSA-N
XLogP4.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 46214606) is (3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CC(C)(NC(=O)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of (3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is MBRSZUIYSLGAJQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-20(2,15-6-4-3-5-7-15)26-19(27)18-13-25-12-17(18)14-8-10-16(11-9-14)21(22,23)24/h3-11,17-18,25H,12-13H2,1-2H3,(H,26,27)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46214606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).