(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide

C23H27ClF3N3O2 — CID 45217217

IUPAC(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1cccc(Cl)c1
InChIInChI=1S/C23H27ClF3N3O2/c1-32-10-9-28-22(31)21-12-20(15-30(21)14-17-3-2-4-19(24)11-17)29-13-16-5-7-18(8-6-16)23(25,26)27/h2-8,11,20-21,29H,9-10,12-15H2,1H3,(H,28,31)/t20-,21+/m1/s1
InChIKeyRQGJWDLSTUNODZ-RTWAWAEBSA-N
MW469.94 g/mol
LogP3.85
Rot. Bonds9

About (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide

(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide (PubChem CID 45217217) has the molecular formula C23H27ClF3N3O2 and a molecular weight of 469.94 g/mol. Its IUPAC name is (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
PubChem CID45217217
Molecular FormulaC23H27ClF3N3O2
Molecular Weight469.94 g/mol
Exact Mass469.17
IUPAC Name(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1cccc(Cl)c1
InChIInChI=1S/C23H27ClF3N3O2/c1-32-10-9-28-22(31)21-12-20(15-30(21)14-17-3-2-4-19(24)11-17)29-13-16-5-7-18(8-6-16)23(25,26)27/h2-8,11,20-21,29H,9-10,12-15H2,1H3,(H,28,31)/t20-,21+/m1/s1
InChIKeyRQGJWDLSTUNODZ-RTWAWAEBSA-N
XLogP3.85
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.94
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45197212
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide
CID 91940276
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45251595
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45247023
(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 126465129
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 28955423
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45204789
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide (CID 45217217) is (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1cccc(Cl)c1.
What is the InChIKey of (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The InChIKey is RQGJWDLSTUNODZ-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H27ClF3N3O2/c1-32-10-9-28-22(31)21-12-20(15-30(21)14-17-3-2-4-19(24)11-17)29-13-16-5-7-18(8-6-16)23(25,26)27/h2-8,11,20-21,29H,9-10,12-15H2,1H3,(H,28,31)/t20-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide has a molecular weight of 469.94 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45217217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).