(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide

C20H23F2N3O — CID 45179273

IUPAC(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](NCc2ccc(F)cc2F)CN1Cc1ccccc1
InChIInChI=1S/C20H23F2N3O/c1-23-20(26)19-10-17(13-25(19)12-14-5-3-2-4-6-14)24-11-15-7-8-16(21)9-18(15)22/h2-9,17,19,24H,10-13H2,1H3,(H,23,26)/t17-,19-/m0/s1
InChIKeyNCYJBHJUBWTMOZ-HKUYNNGSSA-N
MW359.42 g/mol
LogP2.44
Rot. Bonds6

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

(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide (PubChem CID 45179273) has the molecular formula C20H23F2N3O and a molecular weight of 359.42 g/mol. Its IUPAC name is (2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
PubChem CID45179273
Molecular FormulaC20H23F2N3O
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](NCc2ccc(F)cc2F)CN1Cc1ccccc1
InChIInChI=1S/C20H23F2N3O/c1-23-20(26)19-10-17(13-25(19)12-14-5-3-2-4-6-14)24-11-15-7-8-16(21)9-18(15)22/h2-9,17,19,24H,10-13H2,1H3,(H,23,26)/t17-,19-/m0/s1
InChIKeyNCYJBHJUBWTMOZ-HKUYNNGSSA-N
XLogP2.44
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45244853
(2S,4R)-4-[(2,4-difluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 118758712
[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 68722071
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone
CID 67548837
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 67548030
[(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 45243305
4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde
CID 142702502
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 67547787
(2S,4R)-1-benzyl-N-methyl-4-(propan-2-ylamino)pyrrolidine-2-carboxamide
CID 45245451
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide (CID 45179273) is (2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](NCc2ccc(F)cc2F)CN1Cc1ccccc1.
What is the InChIKey of (2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is NCYJBHJUBWTMOZ-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H23F2N3O/c1-23-20(26)19-10-17(13-25(19)12-14-5-3-2-4-6-14)24-11-15-7-8-16(21)9-18(15)22/h2-9,17,19,24H,10-13H2,1H3,(H,23,26)/t17-,19-/m0/s1.
What are the key properties of (2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 359.42 g/mol, XLogP of 2.44, 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-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 45179273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).