7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline

C22H15F6N3 — CID 154009052

IUPAC7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline
SMILESCC1=C(c2ccc3cccnc3c2)N(c2ccc(C(F)(F)F)cc2)C(C(F)(F)F)N=C1
InChIInChI=1S/C22H15F6N3/c1-13-12-30-20(22(26,27)28)31(17-8-6-16(7-9-17)21(23,24)25)19(13)15-5-4-14-3-2-10-29-18(14)11-15/h2-12,20H,1H3
InChIKeyQIGJQEVUQPBTDT-UHFFFAOYSA-N
MW435.37 g/mol
LogP6.46
Rot. Bonds2

About 7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline

7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline (PubChem CID 154009052) has the molecular formula C22H15F6N3 and a molecular weight of 435.37 g/mol. Its IUPAC name is 7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline.

Molecular Properties

Compound Name7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline
PubChem CID154009052
Molecular FormulaC22H15F6N3
Molecular Weight435.37 g/mol
Exact Mass435.12
IUPAC Name7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline
SMILESCC1=C(c2ccc3cccnc3c2)N(c2ccc(C(F)(F)F)cc2)C(C(F)(F)F)N=C1
InChIInChI=1S/C22H15F6N3/c1-13-12-30-20(22(26,27)28)31(17-8-6-16(7-9-17)21(23,24)25)19(13)15-5-4-14-3-2-10-29-18(14)11-15/h2-12,20H,1H3
InChIKeyQIGJQEVUQPBTDT-UHFFFAOYSA-N
XLogP6.46
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-quinolin-7-yl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 25022631
4-[2-[[6-quinolin-7-yl-1-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-2-yl]oxy]ethyl]morpholine
CID 141137730
2-tert-butyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 11419180
N-(2-quinolin-7-yl-4-pyridinyl)-5-(trifluoromethyl)pyridin-2-amine
CID 11748887
4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile
CID 11188481
4-(4-tert-butylphenyl)-1-quinolin-7-yl-2,3-dihydropyridin-6-one
CID 25022613
2-methyl-4-quinolin-7-ylaniline
CID 81223886
4-quinolin-7-yl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114563437
3-(4-quinolin-3-ylphenyl)-7-[4-(trifluoromethyl)phenyl]quinoline
CID 169293562
3-(4-naphthalen-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]quinoline
CID 169293864
3-methyl-4-quinolin-7-ylaniline
CID 81224279
6-tert-butylquinoline;7-tert-butylquinoline
CID 159076219

Frequently Asked Questions

What is the IUPAC name of 7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline?
The IUPAC name of 7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline (CID 154009052) is 7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline.
What is the SMILES notation for 7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline?
The canonical SMILES for 7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline is CC1=C(c2ccc3cccnc3c2)N(c2ccc(C(F)(F)F)cc2)C(C(F)(F)F)N=C1.
What is the InChIKey of 7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline?
The InChIKey is QIGJQEVUQPBTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N3/c1-13-12-30-20(22(26,27)28)31(17-8-6-16(7-9-17)21(23,24)25)19(13)15-5-4-14-3-2-10-29-18(14)11-15/h2-12,20H,1H3.
What are the key properties of 7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline?
7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline has a molecular weight of 435.37 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-methyl-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-4-yl]quinoline is sourced from PubChem (CID 154009052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).