(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide

C20H22ClF2N3O — CID 45244853

IUPAC(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](NCc2cc(F)ccc2F)CN1Cc1ccccc1Cl
InChIInChI=1S/C20H22ClF2N3O/c1-24-20(27)19-9-16(25-10-14-8-15(22)6-7-18(14)23)12-26(19)11-13-4-2-3-5-17(13)21/h2-8,16,19,25H,9-12H2,1H3,(H,24,27)/t16-,19-/m0/s1
InChIKeyJLEXECABSWMOSY-LPHOPBHVSA-N
MW393.87 g/mol
LogP3.10
Rot. Bonds6

About (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide

(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide (PubChem CID 45244853) has the molecular formula C20H22ClF2N3O and a molecular weight of 393.87 g/mol. Its IUPAC name is (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
PubChem CID45244853
Molecular FormulaC20H22ClF2N3O
Molecular Weight393.87 g/mol
Exact Mass393.14
IUPAC Name(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](NCc2cc(F)ccc2F)CN1Cc1ccccc1Cl
InChIInChI=1S/C20H22ClF2N3O/c1-24-20(27)19-9-16(25-10-14-8-15(22)6-7-18(14)23)12-26(19)11-13-4-2-3-5-17(13)21/h2-8,16,19,25H,9-12H2,1H3,(H,24,27)/t16-,19-/m0/s1
InChIKeyJLEXECABSWMOSY-LPHOPBHVSA-N
XLogP3.10
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.10
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,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
CID 45245777
[1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 141221708
(2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
CID 126466713
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-[(4-methoxynaphthalen-1-yl)methylamino]pyrrolidine-2-carboxamide
CID 118757919
(2S,4R)-N-methyl-1-(pyridin-4-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45249945
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126467521
(2S,4R)-N-methyl-1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 118755358
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45249949
(2S,4R)-4-[(2,4-difluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 118758712
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
(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-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide (CID 45244853) is (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](NCc2cc(F)ccc2F)CN1Cc1ccccc1Cl.
What is the InChIKey of (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is JLEXECABSWMOSY-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H22ClF2N3O/c1-24-20(27)19-9-16(25-10-14-8-15(22)6-7-18(14)23)12-26(19)11-13-4-2-3-5-17(13)21/h2-8,16,19,25H,9-12H2,1H3,(H,24,27)/t16-,19-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 393.87 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 45244853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).