ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate

C36H42ClF4N3O4 — CID 175327075

IUPACethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate
SMILESCCOC(=O)CC(NC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cccc2C)cc(Cl)c1F
InChIInChI=1S/C36H42ClF4N3O4/c1-6-48-32(46)19-29(26-16-25(17-28(37)34(26)38)33-22(4)9-7-10-23(33)5)42-35(47)30(15-21(2)3)44-20-24(11-14-43-12-8-13-43)27(18-31(44)45)36(39,40)41/h7,9-10,16-18,20-21,29-30H,6,8,11-15,19H2,1-5H3,(H,42,47)
InChIKeyNNYXRGLWWTUXID-UHFFFAOYSA-N
MW692.19 g/mol
LogP7.59
Rot. Bonds13

About ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate

ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate (PubChem CID 175327075) has the molecular formula C36H42ClF4N3O4 and a molecular weight of 692.19 g/mol. Its IUPAC name is ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate
PubChem CID175327075
Molecular FormulaC36H42ClF4N3O4
Molecular Weight692.19 g/mol
Exact Mass691.28
IUPAC Nameethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate
SMILESCCOC(=O)CC(NC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cccc2C)cc(Cl)c1F
InChIInChI=1S/C36H42ClF4N3O4/c1-6-48-32(46)19-29(26-16-25(17-28(37)34(26)38)33-22(4)9-7-10-23(33)5)42-35(47)30(15-21(2)3)44-20-24(11-14-43-12-8-13-43)27(18-31(44)45)36(39,40)41/h7,9-10,16-18,20-21,29-30H,6,8,11-15,19H2,1-5H3,(H,42,47)
InChIKeyNNYXRGLWWTUXID-UHFFFAOYSA-N
XLogP7.59
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.19
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate with MolForge

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Related Compounds

ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate
CID 156728547
(3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;ethyl (3S)-3-[[2-[5-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate
CID 175781145
ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate
CID 169085199
CID 165064782
CID 165064782
(3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
CID 176789506
ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate
CID 156728357
ethyl (3S)-3-[[2-(5-bromo-3-chloro-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate
CID 171825536
ethyl (3R)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]-3-hydroxypropanoate
CID 174014179
ethyl (3S)-3-[[2-(5-bromo-2-chlorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate
CID 171825711
(3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2R)-4-methyl-2-[5-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
CID 176790021
3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-[5-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
CID 176789337
(3R)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
CID 176789444

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate (CID 175327075) is ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate is CCOC(=O)CC(NC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cccc2C)cc(Cl)c1F.
What is the InChIKey of ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate?
The InChIKey is NNYXRGLWWTUXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClF4N3O4/c1-6-48-32(46)19-29(26-16-25(17-28(37)34(26)38)33-22(4)9-7-10-23(33)5)42-35(47)30(15-21(2)3)44-20-24(11-14-43-12-8-13-43)27(18-31(44)45)36(39,40)41/h7,9-10,16-18,20-21,29-30H,6,8,11-15,19H2,1-5H3,(H,42,47).
What are the key properties of ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate?
ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate has a molecular weight of 692.19 g/mol, XLogP of 7.59, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate is sourced from PubChem (CID 175327075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).