[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone

C20H12F6N2O — CID 18628527

IUPAC[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F6N2O/c1-11-10-27-18(12-5-7-14(8-6-12)19(21,22)23)28-16(11)17(29)13-3-2-4-15(9-13)20(24,25)26/h2-10H,1H3
InChIKeyDKPPJFRMRCGANK-UHFFFAOYSA-N
MW410.32 g/mol
LogP5.72
Rot. Bonds3

About [5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone

[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 18628527) has the molecular formula C20H12F6N2O and a molecular weight of 410.32 g/mol. Its IUPAC name is [5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID18628527
Molecular FormulaC20H12F6N2O
Molecular Weight410.32 g/mol
Exact Mass410.09
IUPAC Name[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F6N2O/c1-11-10-27-18(12-5-7-14(8-6-12)19(21,22)23)28-16(11)17(29)13-3-2-4-15(9-13)20(24,25)26/h2-10H,1H3
InChIKeyDKPPJFRMRCGANK-UHFFFAOYSA-N
XLogP5.72
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.32
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dichloro-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methanone
CID 79786692
(3-ethyl-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methanone
CID 82730577
[4-(1-methylimidazol-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 150901036
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
(2-fluoro-3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 114970263
1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
CID 62771012
(2,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43337272
(4-bromo-3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 114970207
(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43337913
(5-fluoro-2-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 62790265
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 18628527) is [5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone is Cc1cnc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is DKPPJFRMRCGANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6N2O/c1-11-10-27-18(12-5-7-14(8-6-12)19(21,22)23)28-16(11)17(29)13-3-2-4-15(9-13)20(24,25)26/h2-10H,1H3.
What are the key properties of [5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 410.32 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 18628527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).