3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid

C24H33F3N2O3 — CID 121465693

IUPAC3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
SMILESCC(C)C1=CN(CCC(=O)O)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C24H33F3N2O3/c1-15(2)19-14-29(12-10-20(30)31)21(32)28-23(19,6)17-8-7-16(9-11-22(3,4)5)18(13-17)24(25,26)27/h7-8,13-15H,9-12H2,1-6H3,(H,28,32)(H,30,31)/t23-/m0/s1
InChIKeyZXPGGDJQOUMAPA-QHCPKHFHSA-N
MW454.53 g/mol
LogP5.94
Rot. Bonds7

About 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid

3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid (PubChem CID 121465693) has the molecular formula C24H33F3N2O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
PubChem CID121465693
Molecular FormulaC24H33F3N2O3
Molecular Weight454.53 g/mol
Exact Mass454.24
IUPAC Name3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
SMILESCC(C)C1=CN(CCC(=O)O)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C24H33F3N2O3/c1-15(2)19-14-29(12-10-20(30)31)21(32)28-23(19,6)17-8-7-16(9-11-22(3,4)5)18(13-17)24(25,26)27/h7-8,13-15H,9-12H2,1-6H3,(H,28,32)(H,30,31)/t23-/m0/s1
InChIKeyZXPGGDJQOUMAPA-QHCPKHFHSA-N
XLogP5.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid
CID 121467408
3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121467439
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-4-methylhex-5-enoic acid
CID 121467467
3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-ethylphenyl]-5-methyl-2-oxo-6-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 155358765
3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121465642
3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121465660
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid
CID 121467302
1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid
CID 121467471
4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol
CID 145097277
4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid
CID 121467422
5-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-fluorobenzoic acid
CID 121465648
3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid
CID 139548735

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid (CID 121465693) is 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid is CC(C)C1=CN(CCC(=O)O)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(C(F)(F)F)c1.
What is the InChIKey of 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?
The InChIKey is ZXPGGDJQOUMAPA-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H33F3N2O3/c1-15(2)19-14-29(12-10-20(30)31)21(32)28-23(19,6)17-8-7-16(9-11-22(3,4)5)18(13-17)24(25,26)27/h7-8,13-15H,9-12H2,1-6H3,(H,28,32)(H,30,31)/t23-/m0/s1.
What are the key properties of 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?
3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid has a molecular weight of 454.53 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 121465693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).