bis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone

C45H30F6N6O — CID 174504825

IUPACbis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccccn2)c1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccccn2)c1
InChIInChI=1S/C45H30F6N6O/c46-44(47,48)37-17-7-15-33-39(27-9-5-13-29(21-27)54-23-31-11-1-3-19-52-31)35(25-56-41(33)37)43(58)36-26-57-42-34(16-8-18-38(42)45(49,50)51)40(36)28-10-6-14-30(22-28)55-24-32-12-2-4-20-53-32/h1-22,25-26,54-55H,23-24H2
InChIKeyMHRHIOPFXMSIEU-UHFFFAOYSA-N
MW784.76 g/mol
LogP11.40
Rot. Bonds10

About bis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone

bis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (PubChem CID 174504825) has the molecular formula C45H30F6N6O and a molecular weight of 784.76 g/mol. Its IUPAC name is bis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.

Molecular Properties

Compound Namebis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
PubChem CID174504825
Molecular FormulaC45H30F6N6O
Molecular Weight784.76 g/mol
Exact Mass784.24
IUPAC Namebis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccccn2)c1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccccn2)c1
InChIInChI=1S/C45H30F6N6O/c46-44(47,48)37-17-7-15-33-39(27-9-5-13-29(21-27)54-23-31-11-1-3-19-52-31)35(25-56-41(33)37)43(58)36-26-57-42-34(16-8-18-38(42)45(49,50)51)40(36)28-10-6-14-30(22-28)55-24-32-12-2-4-20-53-32/h1-22,25-26,54-55H,23-24H2
InChIKeyMHRHIOPFXMSIEU-UHFFFAOYSA-N
XLogP11.40
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.76
LogP ≤ 511.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The IUPAC name of bis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (CID 174504825) is bis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.
What is the SMILES notation for bis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The canonical SMILES for bis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is O=C(c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccccn2)c1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccccn2)c1.
What is the InChIKey of bis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The InChIKey is MHRHIOPFXMSIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30F6N6O/c46-44(47,48)37-17-7-15-33-39(27-9-5-13-29(21-27)54-23-31-11-1-3-19-52-31)35(25-56-41(33)37)43(58)36-26-57-42-34(16-8-18-38(42)45(49,50)51)40(36)28-10-6-14-30(22-28)55-24-32-12-2-4-20-53-32/h1-22,25-26,54-55H,23-24H2.
What are the key properties of bis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
bis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone has a molecular weight of 784.76 g/mol, XLogP of 11.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is sourced from PubChem (CID 174504825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).