bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone

C33H14F12N4O — CID 3015810

IUPACbis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone
SMILESO=C(c1ncccc1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)c1ncccc1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C33H14F12N4O/c34-30(35,36)21-9-1-5-15-19(13-23(32(40,41)42)48-25(15)21)17-7-3-11-46-27(17)29(50)28-18(8-4-12-47-28)20-14-24(33(43,44)45)49-26-16(20)6-2-10-22(26)31(37,38)39/h1-14H
InChIKeyBRBWPXWUHSCFBB-UHFFFAOYSA-N
MW710.48 g/mol
LogP10.21
Rot. Bonds4

About bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone

bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone (PubChem CID 3015810) has the molecular formula C33H14F12N4O and a molecular weight of 710.48 g/mol. Its IUPAC name is bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone.

Molecular Properties

Compound Namebis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone
PubChem CID3015810
Molecular FormulaC33H14F12N4O
Molecular Weight710.48 g/mol
Exact Mass710.10
IUPAC Namebis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone
SMILESO=C(c1ncccc1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)c1ncccc1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C33H14F12N4O/c34-30(35,36)21-9-1-5-15-19(13-23(32(40,41)42)48-25(15)21)17-7-3-11-46-27(17)29(50)28-18(8-4-12-47-28)20-14-24(33(43,44)45)49-26-16(20)6-2-10-22(26)31(37,38)39/h1-14H
InChIKeyBRBWPXWUHSCFBB-UHFFFAOYSA-N
XLogP10.21
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.48
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-2,8-bis(trifluoromethyl)quinoline
CID 88573891
3-[2,8-bis(trifluoromethyl)quinolin-4-yl]aniline
CID 16728100
3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 52983947
(1R)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 125493987
[2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol
CID 88591212
methyl 3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634494
4-(2-piperazin-1-yl-4-pyridinyl)-2,8-bis(trifluoromethyl)quinoline
CID 171686339
2,4-bis(trifluoromethyl)-1,8-naphthyridine
CID 165175632
[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxy-pyridin-2-ylmethyl]-trimethylsilane
CID 23256517
4-bromo-2-(trifluoromethyl)-1,10-phenanthroline
CID 83399919
CID 46897345
CID 46897345
2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxy-N-(3,5-dimethylphenyl)acetamide
CID 155925506

Frequently Asked Questions

What is the IUPAC name of bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone?
The IUPAC name of bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone (CID 3015810) is bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone.
What is the SMILES notation for bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone?
The canonical SMILES for bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone is O=C(c1ncccc1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)c1ncccc1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone?
The InChIKey is BRBWPXWUHSCFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H14F12N4O/c34-30(35,36)21-9-1-5-15-19(13-23(32(40,41)42)48-25(15)21)17-7-3-11-46-27(17)29(50)28-18(8-4-12-47-28)20-14-24(33(43,44)45)49-26-16(20)6-2-10-22(26)31(37,38)39/h1-14H.
What are the key properties of bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone?
bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone has a molecular weight of 710.48 g/mol, XLogP of 10.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 3015810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).