2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid

C23H21F3N2O2 — CID 66955893

IUPAC2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(-c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2O2/c1-3-7-18(22(29)30)19-14(2)27-21(16-8-5-4-6-9-16)28-20(19)15-10-12-17(13-11-15)23(24,25)26/h4-6,8-13,18H,3,7H2,1-2H3,(H,29,30)
InChIKeyRPXYWBBBGPPGAW-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.11
Rot. Bonds6

About 2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid

2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid (PubChem CID 66955893) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid
PubChem CID66955893
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(-c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2O2/c1-3-7-18(22(29)30)19-14(2)27-21(16-8-5-4-6-9-16)28-20(19)15-10-12-17(13-11-15)23(24,25)26/h4-6,8-13,18H,3,7H2,1-2H3,(H,29,30)
InChIKeyRPXYWBBBGPPGAW-UHFFFAOYSA-N
XLogP6.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid?
The IUPAC name of 2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid (CID 66955893) is 2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid.
What is the SMILES notation for 2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid?
The canonical SMILES for 2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc(-c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid?
The InChIKey is RPXYWBBBGPPGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c1-3-7-18(22(29)30)19-14(2)27-21(16-8-5-4-6-9-16)28-20(19)15-10-12-17(13-11-15)23(24,25)26/h4-6,8-13,18H,3,7H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid?
2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid has a molecular weight of 414.43 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid is sourced from PubChem (CID 66955893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).