1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone

C27H19F6N3O — CID 58379664

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H19F6N3O/c1-16-4-5-17(9-19(16)13-25-35-8-6-23(36-25)18-3-2-7-34-15-18)10-24(37)20-11-21(26(28,29)30)14-22(12-20)27(31,32)33/h2-9,11-12,14-15H,10,13H2,1H3
InChIKeyCQQXZYRJGBOCBA-UHFFFAOYSA-N
MW515.46 g/mol
LogP6.90
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone

1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone (PubChem CID 58379664) has the molecular formula C27H19F6N3O and a molecular weight of 515.46 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
PubChem CID58379664
Molecular FormulaC27H19F6N3O
Molecular Weight515.46 g/mol
Exact Mass515.14
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H19F6N3O/c1-16-4-5-17(9-19(16)13-25-35-8-6-23(36-25)18-3-2-7-34-15-18)10-24(37)20-11-21(26(28,29)30)14-22(12-20)27(31,32)33/h2-9,11-12,14-15H,10,13H2,1H3
InChIKeyCQQXZYRJGBOCBA-UHFFFAOYSA-N
XLogP6.90
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11387605
Flumatinib
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3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
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N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
Type II inhibitor, 2
CID 11518032
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 11648060
2,4-Diamino-5-ketopyrimidine 20
CID 11975202
2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(2-(4-methylpiperazin-1-yl)-4-o-tolylpyrimidin-5-yl)propanamide
CID 9873032
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)benzamide
CID 11510392

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone (CID 58379664) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone is Cc1ccc(CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The InChIKey is CQQXZYRJGBOCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N3O/c1-16-4-5-17(9-19(16)13-25-35-8-6-23(36-25)18-3-2-7-34-15-18)10-24(37)20-11-21(26(28,29)30)14-22(12-20)27(31,32)33/h2-9,11-12,14-15H,10,13H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone has a molecular weight of 515.46 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 58379664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).