[4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

C32H25F3N2O2 — CID 23648485

IUPAC[4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CCO)cc2)c1
InChIInChI=1S/C32H25F3N2O2/c33-32(34,35)28-11-5-10-26-29(27(20-37-30(26)28)31(39)23-6-2-1-3-7-23)24-8-4-9-25(18-24)36-19-22-14-12-21(13-15-22)16-17-38/h1-15,18,20,36,38H,16-17,19H2
InChIKeyJNGMQNSQSCYLSD-UHFFFAOYSA-N
MW526.56 g/mol
LogP7.30
Rot. Bonds8

About [4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

[4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (PubChem CID 23648485) has the molecular formula C32H25F3N2O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is [4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
PubChem CID23648485
Molecular FormulaC32H25F3N2O2
Molecular Weight526.56 g/mol
Exact Mass526.19
IUPAC Name[4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CCO)cc2)c1
InChIInChI=1S/C32H25F3N2O2/c33-32(34,35)28-11-5-10-26-29(27(20-37-30(26)28)31(39)23-6-2-1-3-7-23)24-8-4-9-25(18-24)36-19-22-14-12-21(13-15-22)16-17-38/h1-15,18,20,36,38H,16-17,19H2
InChIKeyJNGMQNSQSCYLSD-UHFFFAOYSA-N
XLogP7.30
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}-2,2-difluoroacetic acid
CID 11169139
{4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl}Acetic Acid
CID 11191949
2-{4-[({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 16090330
2-{4-[({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}methyl)amino]phenyl}acetic acid
CID 16090331
(4-{[{3-[3-Benzyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}(Methyl)Amino]Methyl}Phenyl)Acetic Acid
CID 16090332
[4-({[3-(3-Benzyl-8-Methylquinolin-4-yl)Phenyl]Amino}Methyl)Phenyl]Acetic Acid
CID 16739344
2-{4-[({3-[3-Methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 23648467
{4-[({3-[3-Phenyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl} Acetic Acid
CID 23648468
2-(4-{[(3-{3-[Hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl}phenyl)amino]methyl}phenyl)acetic acid
CID 23648469
2-{4-[({3-[3-Cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 23648470
2-[4-({[3-(3-Benzoyl-8-methylquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648472
2-[4-({[3-(3-Benzoyl-8-fluoroquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648473

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The IUPAC name of [4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (CID 23648485) is [4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The canonical SMILES for [4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CCO)cc2)c1.
What is the InChIKey of [4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The InChIKey is JNGMQNSQSCYLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N2O2/c33-32(34,35)28-11-5-10-26-29(27(20-37-30(26)28)31(39)23-6-2-1-3-7-23)24-8-4-9-25(18-24)36-19-22-14-12-21(13-15-22)16-17-38/h1-15,18,20,36,38H,16-17,19H2.
What are the key properties of [4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
[4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone has a molecular weight of 526.56 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[4-(2-hydroxyethyl)phenyl]methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 23648485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).