[4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

C31H23F3N2O2 — CID 23648487

IUPAC[4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CO)cc2)c1
InChIInChI=1S/C31H23F3N2O2/c32-31(33,34)27-11-5-10-25-28(26(18-36-29(25)27)30(38)22-6-2-1-3-7-22)23-8-4-9-24(16-23)35-17-20-12-14-21(19-37)15-13-20/h1-16,18,35,37H,17,19H2
InChIKeyQPTHELRQXXXGIF-UHFFFAOYSA-N
MW512.53 g/mol
LogP7.26
Rot. Bonds7

About [4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

[4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (PubChem CID 23648487) has the molecular formula C31H23F3N2O2 and a molecular weight of 512.53 g/mol. Its IUPAC name is [4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
PubChem CID23648487
Molecular FormulaC31H23F3N2O2
Molecular Weight512.53 g/mol
Exact Mass512.17
IUPAC Name[4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CO)cc2)c1
InChIInChI=1S/C31H23F3N2O2/c32-31(33,34)27-11-5-10-25-28(26(18-36-29(25)27)30(38)22-6-2-1-3-7-22)23-8-4-9-24(16-23)35-17-20-12-14-21(19-37)15-13-20/h1-16,18,35,37H,17,19H2
InChIKeyQPTHELRQXXXGIF-UHFFFAOYSA-N
XLogP7.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The IUPAC name of [4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (CID 23648487) is [4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The canonical SMILES for [4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CO)cc2)c1.
What is the InChIKey of [4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The InChIKey is QPTHELRQXXXGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N2O2/c32-31(33,34)27-11-5-10-25-28(26(18-36-29(25)27)30(38)22-6-2-1-3-7-22)23-8-4-9-24(16-23)35-17-20-12-14-21(19-37)15-13-20/h1-16,18,35,37H,17,19H2.
What are the key properties of [4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
[4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone has a molecular weight of 512.53 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 23648487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).