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

C20H20ClF3N2O — CID 46216121

IUPAC(3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClF3N2O/c1-12(14-3-2-4-16(21)9-14)26-19(27)18-11-25-10-17(18)13-5-7-15(8-6-13)20(22,23)24/h2-9,12,17-18,25H,10-11H2,1H3,(H,26,27)/t12-,17+,18-/m1/s1
InChIKeySMGDCCHFNPZJPW-OCBCSQNSSA-N
MW396.84 g/mol
LogP4.54
Rot. Bonds4

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

(3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 46216121) has the molecular formula C20H20ClF3N2O and a molecular weight of 396.84 g/mol. Its IUPAC name is (3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID46216121
Molecular FormulaC20H20ClF3N2O
Molecular Weight396.84 g/mol
Exact Mass396.12
IUPAC Name(3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClF3N2O/c1-12(14-3-2-4-16(21)9-14)26-19(27)18-11-25-10-17(18)13-5-7-15(8-6-13)20(22,23)24/h2-9,12,17-18,25H,10-11H2,1H3,(H,26,27)/t12-,17+,18-/m1/s1
InChIKeySMGDCCHFNPZJPW-OCBCSQNSSA-N
XLogP4.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-4-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 46214926
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 81371897
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 120918995
N-[1-(3-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 75151271
cis-(1S,2R)-2-methyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 51968750
(3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 46215623
(3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46214606
(3R)-N-[1-(3-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 81128625
N-[1-(3-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 54913857
N-[(1R)-1-(3-chlorophenyl)ethyl]morpholine-2-carboxamide
CID 81372205
(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923232
N-[1-(3-chlorophenyl)ethyl]morpholine-2-carboxamide;hydrochloride
CID 119685359

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 46216121) is (3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is C[C@@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1.
What is the InChIKey of (3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is SMGDCCHFNPZJPW-OCBCSQNSSA-N. The full InChI is InChI=1S/C20H20ClF3N2O/c1-12(14-3-2-4-16(21)9-14)26-19(27)18-11-25-10-17(18)13-5-7-15(8-6-13)20(22,23)24/h2-9,12,17-18,25H,10-11H2,1H3,(H,26,27)/t12-,17+,18-/m1/s1.
What are the key properties of (3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 396.84 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46216121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).