1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one

C46H34F12N2O2 — CID 139083086

IUPAC1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one
SMILESO=C(c1ccccn1)C(Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F.O=C(c1ccccn1)C(Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F
InChIInChI=1S/2C23H17F6NO/c2*24-22(25,26)18-9-3-1-7-15(18)13-17(21(31)20-11-5-6-12-30-20)14-16-8-2-4-10-19(16)23(27,28)29/h2*1-12,17H,13-14H2
InChIKeyFLVPUSNUAQYSHU-UHFFFAOYSA-N
MW874.77 g/mol
LogP12.81
Rot. Bonds12

About 1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one

1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one (PubChem CID 139083086) has the molecular formula C46H34F12N2O2 and a molecular weight of 874.77 g/mol. Its IUPAC name is 1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one.

Molecular Properties

Compound Name1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one
PubChem CID139083086
Molecular FormulaC46H34F12N2O2
Molecular Weight874.77 g/mol
Exact Mass874.24
IUPAC Name1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one
SMILESO=C(c1ccccn1)C(Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F.O=C(c1ccccn1)C(Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F
InChIInChI=1S/2C23H17F6NO/c2*24-22(25,26)18-9-3-1-7-15(18)13-17(21(31)20-11-5-6-12-30-20)14-16-8-2-4-10-19(16)23(27,28)29/h2*1-12,17H,13-14H2
InChIKeyFLVPUSNUAQYSHU-UHFFFAOYSA-N
XLogP12.81
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.77
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10,10-Bis(4-pyridinylmethyl)-9(10H)-anthracenone
CID 656732
Dmp-543
CID 9887884
1-Isoquinolinyl phenyl ketone
CID 280081
1-(4-Benzoylpiperazin-1-yl)-2-(3-isoquinolyl)ethane-1,2-dione
CID 5280260
10-[(2-Fluoro-4-pyridinyl)methyl]-10-(pyridin-4-ylmethyl)anthracen-9-one
CID 10644338
1-Phenyl-2-(3-pyridin-2-yl-isoquinolin-1-yl)-ethanone
CID 10639706
(R)-7-((4-o-tolylpiperidin-1-yl)methyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one
CID 24894652
N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-3-o-tolylpicolinamide
CID 44408766
N-[4-(4-naphthalen-1-ylpiperidin-1-yl)butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 44532640
Isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone
CID 45271747
10,10-Bis[(2-methyl-4-pyridinyl)methyl]anthracen-9-one
CID 155519172
10,10-Bis[(3,5-difluoro-4-pyridinyl)methyl]anthracen-9-one
CID 155535120

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one?
The IUPAC name of 1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one (CID 139083086) is 1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one.
What is the SMILES notation for 1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one?
The canonical SMILES for 1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one is O=C(c1ccccn1)C(Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F.O=C(c1ccccn1)C(Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one?
The InChIKey is FLVPUSNUAQYSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17F6NO/c2*24-22(25,26)18-9-3-1-7-15(18)13-17(21(31)20-11-5-6-12-30-20)14-16-8-2-4-10-19(16)23(27,28)29/h2*1-12,17H,13-14H2.
What are the key properties of 1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one?
1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one has a molecular weight of 874.77 g/mol, XLogP of 12.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-3-[2-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]propan-1-one is sourced from PubChem (CID 139083086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).