2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C33H27F5N2O2 — CID 159933044

IUPAC2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=C1CC(CCc2cccc(F)c2F)=Nc2ccccc21
InChIInChI=1S/C17H13F2NO.C16H14F3NO/c18-14-6-3-4-11(17(14)19)8-9-12-10-16(21)13-5-1-2-7-15(13)20-12;1-11(21)20-10-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16(17,18)19/h1-7H,8-10H2;2-9H,10H2,1H3,(H,20,21)
InChIKeyNZWRBFCMXZMNAW-UHFFFAOYSA-N
MW578.58 g/mol
LogP8.27
Rot. Bonds6

About 2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 159933044) has the molecular formula C33H27F5N2O2 and a molecular weight of 578.58 g/mol. Its IUPAC name is 2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID159933044
Molecular FormulaC33H27F5N2O2
Molecular Weight578.58 g/mol
Exact Mass578.20
IUPAC Name2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=C1CC(CCc2cccc(F)c2F)=Nc2ccccc21
InChIInChI=1S/C17H13F2NO.C16H14F3NO/c18-14-6-3-4-11(17(14)19)8-9-12-10-16(21)13-5-1-2-7-15(13)20-12;1-11(21)20-10-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16(17,18)19/h1-7H,8-10H2;2-9H,10H2,1H3,(H,20,21)
InChIKeyNZWRBFCMXZMNAW-UHFFFAOYSA-N
XLogP8.27
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
2-methylpyridine;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 162170581
2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one
CID 141070799
2-[3-[4-(acetamidomethyl)phenyl]phenyl]-N-hydroxy-2-phenylacetamide;N-hydroxy-2-phenyl-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetamide;N-hydroxy-2-phenyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetamide
CID 159319090
2-acetamido-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143901871
2-acetamido-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 60559844
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863
N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide
CID 68959282
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 58788306
N-[[4-(2-aminophenyl)phenyl]methyl]acetamide
CID 171795259
N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 44535532
2-[4-[4-(acetamidomethyl)phenyl]phenyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 167878699

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 159933044) is 2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=C1CC(CCc2cccc(F)c2F)=Nc2ccccc21.
What is the InChIKey of 2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is NZWRBFCMXZMNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO.C16H14F3NO/c18-14-6-3-4-11(17(14)19)8-9-12-10-16(21)13-5-1-2-7-15(13)20-12;1-11(21)20-10-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16(17,18)19/h1-7H,8-10H2;2-9H,10H2,1H3,(H,20,21).
What are the key properties of 2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 578.58 g/mol, XLogP of 8.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 159933044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).