2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide

C36H36F5N3O4 — CID 174271944

IUPAC2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide
SMILESCc1cc(-c2c(C)cccc2O)cc([C@H](C)NC(=O)C(c2cccc(CO)c2)n2cc(CCN3CC(F)C3)c(C(F)(F)F)cc2=O)c1F
InChIInChI=1S/C36H36F5N3O4/c1-20-6-4-9-30(46)32(20)26-12-21(2)33(38)28(14-26)22(3)42-35(48)34(24-8-5-7-23(13-24)19-45)44-16-25(10-11-43-17-27(37)18-43)29(15-31(44)47)36(39,40)41/h4-9,12-16,22,27,34,45-46H,10-11,17-19H2,1-3H3,(H,42,48)/t22-,34?/m0/s1
InChIKeySYKOLJWBZRCEFM-DAXAVGQISA-N
MW669.69 g/mol
LogP6.15
Rot. Bonds10

About 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide

2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide (PubChem CID 174271944) has the molecular formula C36H36F5N3O4 and a molecular weight of 669.69 g/mol. Its IUPAC name is 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide
PubChem CID174271944
Molecular FormulaC36H36F5N3O4
Molecular Weight669.69 g/mol
Exact Mass669.26
IUPAC Name2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide
SMILESCc1cc(-c2c(C)cccc2O)cc([C@H](C)NC(=O)C(c2cccc(CO)c2)n2cc(CCN3CC(F)C3)c(C(F)(F)F)cc2=O)c1F
InChIInChI=1S/C36H36F5N3O4/c1-20-6-4-9-30(46)32(20)26-12-21(2)33(38)28(14-26)22(3)42-35(48)34(24-8-5-7-23(13-24)19-45)44-16-25(10-11-43-17-27(37)18-43)29(15-31(44)47)36(39,40)41/h4-9,12-16,22,27,34,45-46H,10-11,17-19H2,1-3H3,(H,42,48)/t22-,34?/m0/s1
InChIKeySYKOLJWBZRCEFM-DAXAVGQISA-N
XLogP6.15
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.69
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide?
The IUPAC name of 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide (CID 174271944) is 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide is Cc1cc(-c2c(C)cccc2O)cc([C@H](C)NC(=O)C(c2cccc(CO)c2)n2cc(CCN3CC(F)C3)c(C(F)(F)F)cc2=O)c1F.
What is the InChIKey of 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide?
The InChIKey is SYKOLJWBZRCEFM-DAXAVGQISA-N. The full InChI is InChI=1S/C36H36F5N3O4/c1-20-6-4-9-30(46)32(20)26-12-21(2)33(38)28(14-26)22(3)42-35(48)34(24-8-5-7-23(13-24)19-45)44-16-25(10-11-43-17-27(37)18-43)29(15-31(44)47)36(39,40)41/h4-9,12-16,22,27,34,45-46H,10-11,17-19H2,1-3H3,(H,42,48)/t22-,34?/m0/s1.
What are the key properties of 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide?
2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide has a molecular weight of 669.69 g/mol, XLogP of 6.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-[(1S)-1-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]ethyl]-2-[3-(hydroxymethyl)phenyl]acetamide is sourced from PubChem (CID 174271944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).