4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid

C25H15F6N3O3 — CID 118586597

IUPAC4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1cccc(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C25H15F6N3O3/c1-37-19-7-5-15(23(35)36)10-17(19)13-3-2-4-14(9-13)22-33-18(11-21(34-22)25(29,30)31)16-6-8-20(32-12-16)24(26,27)28/h2-12H,1H3,(H,35,36)
InChIKeyNBQRISKLVYFDSV-UHFFFAOYSA-N
MW519.40 g/mol
LogP6.62
Rot. Bonds5

About 4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid

4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118586597) has the molecular formula C25H15F6N3O3 and a molecular weight of 519.40 g/mol. Its IUPAC name is 4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118586597
Molecular FormulaC25H15F6N3O3
Molecular Weight519.40 g/mol
Exact Mass519.10
IUPAC Name4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1cccc(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C25H15F6N3O3/c1-37-19-7-5-15(23(35)36)10-17(19)13-3-2-4-14(9-13)22-33-18(11-21(34-22)25(29,30)31)16-6-8-20(32-12-16)24(26,27)28/h2-12H,1H3,(H,35,36)
InChIKeyNBQRISKLVYFDSV-UHFFFAOYSA-N
XLogP6.62
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.40
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid (CID 118586597) is 4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid is COc1ccc(C(=O)O)cc1-c1cccc(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(C(F)(F)F)n2)c1.
What is the InChIKey of 4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is NBQRISKLVYFDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F6N3O3/c1-37-19-7-5-15(23(35)36)10-17(19)13-3-2-4-14(9-13)22-33-18(11-21(34-22)25(29,30)31)16-6-8-20(32-12-16)24(26,27)28/h2-12H,1H3,(H,35,36).
What are the key properties of 4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?
4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 519.40 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118586597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).