5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid

C22H11F6N3O2S — CID 118577330

IUPAC5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)s1
InChIInChI=1S/C22H11F6N3O2S/c23-21(24,25)17-7-4-13(10-29-17)14-9-18(22(26,27)28)31-19(30-14)12-3-1-2-11(8-12)15-5-6-16(34-15)20(32)33/h1-10H,(H,32,33)
InChIKeyZEQWMUGHJQYPMY-UHFFFAOYSA-N
MW495.40 g/mol
LogP6.67
Rot. Bonds4

About 5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid

5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid (PubChem CID 118577330) has the molecular formula C22H11F6N3O2S and a molecular weight of 495.40 g/mol. Its IUPAC name is 5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid
PubChem CID118577330
Molecular FormulaC22H11F6N3O2S
Molecular Weight495.40 g/mol
Exact Mass495.05
IUPAC Name5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)s1
InChIInChI=1S/C22H11F6N3O2S/c23-21(24,25)17-7-4-13(10-29-17)14-9-18(22(26,27)28)31-19(30-14)12-3-1-2-11(8-12)15-5-6-16(34-15)20(32)33/h1-10H,(H,32,33)
InChIKeyZEQWMUGHJQYPMY-UHFFFAOYSA-N
XLogP6.67
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid (CID 118577330) is 5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)s1.
What is the InChIKey of 5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is ZEQWMUGHJQYPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6N3O2S/c23-21(24,25)17-7-4-13(10-29-17)14-9-18(22(26,27)28)31-19(30-14)12-3-1-2-11(8-12)15-5-6-16(34-15)20(32)33/h1-10H,(H,32,33).
What are the key properties of 5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid?
5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 495.40 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118577330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).