ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate

C39H47F5N2O4 — CID 164988337

IUPACethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate
SMILESCCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C(F)(F)F)cc1=O)c1c(F)c(C)cc(-c2c(C)cc(C)cc2C)c1F
InChIInChI=1S/C39H47F5N2O4/c1-8-50-34(49)19-28(36-37(40)26(7)17-29(38(36)41)35-24(5)15-23(4)16-25(35)6)18-32(47)31(14-22(2)3)46-21-27(10-13-45-11-9-12-45)30(20-33(46)48)39(42,43)44/h15-17,20-22,28,31H,8-14,18-19H2,1-7H3/t28-,31?/m0/s1
InChIKeyPNXRVPHEBOCERG-NPHAVVRNSA-N
MW702.81 g/mol
LogP8.58
Rot. Bonds14

About ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate

ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate (PubChem CID 164988337) has the molecular formula C39H47F5N2O4 and a molecular weight of 702.81 g/mol. Its IUPAC name is ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate.

Molecular Properties

Compound Nameethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate
PubChem CID164988337
Molecular FormulaC39H47F5N2O4
Molecular Weight702.81 g/mol
Exact Mass702.35
IUPAC Nameethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate
SMILESCCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C(F)(F)F)cc1=O)c1c(F)c(C)cc(-c2c(C)cc(C)cc2C)c1F
InChIInChI=1S/C39H47F5N2O4/c1-8-50-34(49)19-28(36-37(40)26(7)17-29(38(36)41)35-24(5)15-23(4)16-25(35)6)18-32(47)31(14-22(2)3)46-21-27(10-13-45-11-9-12-45)30(20-33(46)48)39(42,43)44/h15-17,20-22,28,31H,8-14,18-19H2,1-7H3/t28-,31?/m0/s1
InChIKeyPNXRVPHEBOCERG-NPHAVVRNSA-N
XLogP8.58
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate with MolForge

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Related Compounds

(3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane
CID 164986775
lithium;(3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[3-(4-cyclopropyl-3-fluoro-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[3-(4-cyclopropyl-3-fluoro-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide
CID 165101507
(3S)-6-[5-[3-(azetidin-1-yl)propyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid
CID 164956480
ethyl (3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate
CID 164976981
CID 164981375
CID 164981375
ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate
CID 165049836
(3S)-3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-[4-(dimethylamino)-2,6-dimethylphenyl]-2,6-difluoro-5-methylphenyl]propanoic acid
CID 176905879
lithium;bis((3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid);sulfane;hydroxide
CID 165081276
2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane
CID 165049835
(3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
CID 175781150
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-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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate?
The IUPAC name of ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate (CID 164988337) is ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate.
What is the SMILES notation for ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate?
The canonical SMILES for ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate is CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C(F)(F)F)cc1=O)c1c(F)c(C)cc(-c2c(C)cc(C)cc2C)c1F.
What is the InChIKey of ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate?
The InChIKey is PNXRVPHEBOCERG-NPHAVVRNSA-N. The full InChI is InChI=1S/C39H47F5N2O4/c1-8-50-34(49)19-28(36-37(40)26(7)17-29(38(36)41)35-24(5)15-23(4)16-25(35)6)18-32(47)31(14-22(2)3)46-21-27(10-13-45-11-9-12-45)30(20-33(46)48)39(42,43)44/h15-17,20-22,28,31H,8-14,18-19H2,1-7H3/t28-,31?/m0/s1.
What are the key properties of ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate?
ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate has a molecular weight of 702.81 g/mol, XLogP of 8.58, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate is sourced from PubChem (CID 164988337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).