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

C21H24F3N3O — CID 45223733

IUPAC(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1ccccc1
InChIInChI=1S/C21H24F3N3O/c1-25-20(28)19-11-18(14-27(19)13-15-6-3-2-4-7-15)26-12-16-8-5-9-17(10-16)21(22,23)24/h2-10,18-19,26H,11-14H2,1H3,(H,25,28)/t18-,19-/m0/s1
InChIKeyKAVBRHMLWQANTJ-OALUTQOASA-N
MW391.44 g/mol
LogP3.18
Rot. Bonds6

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

(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide (PubChem CID 45223733) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is (2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
PubChem CID45223733
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1ccccc1
InChIInChI=1S/C21H24F3N3O/c1-25-20(28)19-11-18(14-27(19)13-15-6-3-2-4-7-15)26-12-16-8-5-9-17(10-16)21(22,23)24/h2-10,18-19,26H,11-14H2,1H3,(H,25,28)/t18-,19-/m0/s1
InChIKeyKAVBRHMLWQANTJ-OALUTQOASA-N
XLogP3.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45179273
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45245718
(2S,4R)-N-methyl-1-(pyridin-4-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45249945
(2S,4R)-N-methyl-1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 118755358
(2S,4S)-1-benzyl-N-ethyl-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45249488
(2S,4R)-1-benzyl-N-methyl-4-(propan-2-ylamino)pyrrolidine-2-carboxamide
CID 45245451
(2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45252587
(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 126465083
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45217217
(2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide
CID 126465437
(2S,4R)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide
CID 126463912
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45235483

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide (CID 45223733) is (2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1ccccc1.
What is the InChIKey of (2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The InChIKey is KAVBRHMLWQANTJ-OALUTQOASA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-25-20(28)19-11-18(14-27(19)13-15-6-3-2-4-7-15)26-12-16-8-5-9-17(10-16)21(22,23)24/h2-10,18-19,26H,11-14H2,1H3,(H,25,28)/t18-,19-/m0/s1.
What are the key properties of (2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide has a molecular weight of 391.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45223733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).