(3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C21H22ClF3N2O — CID 46215441

IUPAC(3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22ClF3N2O/c1-13(10-14-2-8-17(22)9-3-14)27-20(28)19-12-26-11-18(19)15-4-6-16(7-5-15)21(23,24)25/h2-9,13,18-19,26H,10-12H2,1H3,(H,27,28)/t13-,18-,19+/m0/s1
InChIKeyPZCXYMZXUTYOPY-FASAQXTFSA-N
MW410.87 g/mol
LogP4.41
Rot. Bonds5

About (3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 46215441) has the molecular formula C21H22ClF3N2O and a molecular weight of 410.87 g/mol. Its IUPAC name is (3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID46215441
Molecular FormulaC21H22ClF3N2O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name(3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22ClF3N2O/c1-13(10-14-2-8-17(22)9-3-14)27-20(28)19-12-26-11-18(19)15-4-6-16(7-5-15)21(23,24)25/h2-9,13,18-19,26H,10-12H2,1H3,(H,27,28)/t13-,18-,19+/m0/s1
InChIKeyPZCXYMZXUTYOPY-FASAQXTFSA-N
XLogP4.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 46215441) is (3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is C[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is PZCXYMZXUTYOPY-FASAQXTFSA-N. The full InChI is InChI=1S/C21H22ClF3N2O/c1-13(10-14-2-8-17(22)9-3-14)27-20(28)19-12-26-11-18(19)15-4-6-16(7-5-15)21(23,24)25/h2-9,13,18-19,26H,10-12H2,1H3,(H,27,28)/t13-,18-,19+/m0/s1.
What are the key properties of (3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 410.87 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46215441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).