3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid

C33H37F5N4O4 — CID 175440575

IUPAC3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cc(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3CC(F)C3)cnc2=O)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C33H37F5N4O4/c1-18(2)10-27(42-15-21(14-39-32(42)46)8-9-41-16-23(34)17-41)31(45)40-26(13-28(43)44)24-11-22(12-25(30(24)35)33(36,37)38)29-19(3)6-5-7-20(29)4/h5-7,11-12,14-15,18,23,26-27H,8-10,13,16-17H2,1-4H3,(H,40,45)(H,43,44)
InChIKeyRSMXRENDUSISRE-UHFFFAOYSA-N
MW648.67 g/mol
LogP5.80
Rot. Bonds12

About 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid

3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 175440575) has the molecular formula C33H37F5N4O4 and a molecular weight of 648.67 g/mol. Its IUPAC name is 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid
PubChem CID175440575
Molecular FormulaC33H37F5N4O4
Molecular Weight648.67 g/mol
Exact Mass648.27
IUPAC Name3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cc(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3CC(F)C3)cnc2=O)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C33H37F5N4O4/c1-18(2)10-27(42-15-21(14-39-32(42)46)8-9-41-16-23(34)17-41)31(45)40-26(13-28(43)44)24-11-22(12-25(30(24)35)33(36,37)38)29-19(3)6-5-7-20(29)4/h5-7,11-12,14-15,18,23,26-27H,8-10,13,16-17H2,1-4H3,(H,40,45)(H,43,44)
InChIKeyRSMXRENDUSISRE-UHFFFAOYSA-N
XLogP5.80
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.67
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid (CID 175440575) is 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid is Cc1cccc(C)c1-c1cc(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3CC(F)C3)cnc2=O)c(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is RSMXRENDUSISRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F5N4O4/c1-18(2)10-27(42-15-21(14-39-32(42)46)8-9-41-16-23(34)17-41)31(45)40-26(13-28(43)44)24-11-22(12-25(30(24)35)33(36,37)38)29-19(3)6-5-7-20(29)4/h5-7,11-12,14-15,18,23,26-27H,8-10,13,16-17H2,1-4H3,(H,40,45)(H,43,44).
What are the key properties of 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 648.67 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 175440575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).