(3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid

C12H15F3N2O2 — CID 165405351

IUPAC(3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid
SMILESCCC([C@H](CC(=O)O)c1cnc(C)nc1)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-3-10(12(13,14)15)9(4-11(18)19)8-5-16-7(2)17-6-8/h5-6,9-10H,3-4H2,1-2H3,(H,18,19)/t9-,10?/m1/s1
InChIKeyCXYIBJZWHXYLSJ-YHMJZVADSA-N
MW276.26 g/mol
LogP2.93
Rot. Bonds5

About (3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid

(3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid (PubChem CID 165405351) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is (3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid
PubChem CID165405351
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name(3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid
SMILESCCC([C@H](CC(=O)O)c1cnc(C)nc1)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-3-10(12(13,14)15)9(4-11(18)19)8-5-16-7(2)17-6-8/h5-6,9-10H,3-4H2,1-2H3,(H,18,19)/t9-,10?/m1/s1
InChIKeyCXYIBJZWHXYLSJ-YHMJZVADSA-N
XLogP2.93
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Pyrimidin-5-yl)propanoic acid
CID 17889103
3-(2-Aminopyrimidin-5-yl)propanoic acid
CID 50897575
(3S*,4S*)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133119913
3-Methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 14718748
3,3-Dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid
CID 20060707
3,3-Dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 20060749
2-(1-Methylcyclopropyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetic acid
CID 20060770
2-(2-Tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid
CID 21298136
Methyl 3-[2-(trifluoromethyl)-5-pyrimidinyl]propanoate
CID 21936211
(Z)-3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid
CID 67776415
3-Hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid
CID 67776420
(2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 67927986

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid?
The IUPAC name of (3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid (CID 165405351) is (3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid.
What is the SMILES notation for (3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid?
The canonical SMILES for (3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid is CCC([C@H](CC(=O)O)c1cnc(C)nc1)C(F)(F)F.
What is the InChIKey of (3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid?
The InChIKey is CXYIBJZWHXYLSJ-YHMJZVADSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-3-10(12(13,14)15)9(4-11(18)19)8-5-16-7(2)17-6-8/h5-6,9-10H,3-4H2,1-2H3,(H,18,19)/t9-,10?/m1/s1.
What are the key properties of (3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid?
(3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid has a molecular weight of 276.26 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid is sourced from PubChem (CID 165405351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).