N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C28H31F2N3O3 — CID 166536192

IUPACN-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(C(=O)N2CCCC2C(=O)NC(C)c2ccc(-c3c(F)cccc3F)cc2)C(C)C)on1
InChIInChI=1S/C28H31F2N3O3/c1-16(2)25(24-15-17(3)32-36-24)28(35)33-14-6-9-23(33)27(34)31-18(4)19-10-12-20(13-11-19)26-21(29)7-5-8-22(26)30/h5,7-8,10-13,15-16,18,23,25H,6,9,14H2,1-4H3,(H,31,34)
InChIKeyDEQVNJMGEHUOEB-UHFFFAOYSA-N
MW495.57 g/mol
LogP5.54
Rot. Bonds7

About N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 166536192) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID166536192
Molecular FormulaC28H31F2N3O3
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC NameN-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(C(=O)N2CCCC2C(=O)NC(C)c2ccc(-c3c(F)cccc3F)cc2)C(C)C)on1
InChIInChI=1S/C28H31F2N3O3/c1-16(2)25(24-15-17(3)32-36-24)28(35)33-14-6-9-23(33)27(34)31-18(4)19-10-12-20(13-11-19)26-21(29)7-5-8-22(26)30/h5,7-8,10-13,15-16,18,23,25H,6,9,14H2,1-4H3,(H,31,34)
InChIKeyDEQVNJMGEHUOEB-UHFFFAOYSA-N
XLogP5.54
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 167239061
tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 166536117
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535247
1-[3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 142368884
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 170385857
1-[3-methyl-2-[3-(2-oxoethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 168901236
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 158999580
(2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 156719944
(2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170293643
1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166823259
(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142391064
tert-butyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
CID 139577248

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 166536192) is N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc(C(C(=O)N2CCCC2C(=O)NC(C)c2ccc(-c3c(F)cccc3F)cc2)C(C)C)on1.
What is the InChIKey of N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DEQVNJMGEHUOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O3/c1-16(2)25(24-15-17(3)32-36-24)28(35)33-14-6-9-23(33)27(34)31-18(4)19-10-12-20(13-11-19)26-21(29)7-5-8-22(26)30/h5,7-8,10-13,15-16,18,23,25H,6,9,14H2,1-4H3,(H,31,34).
What are the key properties of N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166536192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).