3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one

C27H25F3N2O3 — CID 166632800

IUPAC3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one
SMILESCOc1ccc([C@H](C)N(Cc2ccc(OC(F)(F)F)cc2)Cc2cc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C27H25F3N2O3/c1-18(20-9-13-23(34-2)14-10-20)32(16-19-7-11-24(12-8-19)35-27(28,29)30)17-22-15-21-5-3-4-6-25(21)31-26(22)33/h3-15,18H,16-17H2,1-2H3,(H,31,33)/t18-/m0/s1
InChIKeyRTKMJXRJHDJKIL-SFHVURJKSA-N
MW482.50 g/mol
LogP6.20
Rot. Bonds8

About 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one

3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one (PubChem CID 166632800) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one
PubChem CID166632800
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one
SMILESCOc1ccc([C@H](C)N(Cc2ccc(OC(F)(F)F)cc2)Cc2cc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C27H25F3N2O3/c1-18(20-9-13-23(34-2)14-10-20)32(16-19-7-11-24(12-8-19)35-27(28,29)30)17-22-15-21-5-3-4-6-25(21)31-26(22)33/h3-15,18H,16-17H2,1-2H3,(H,31,33)/t18-/m0/s1
InChIKeyRTKMJXRJHDJKIL-SFHVURJKSA-N
XLogP6.20
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one (CID 166632800) is 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one is COc1ccc([C@H](C)N(Cc2ccc(OC(F)(F)F)cc2)Cc2cc3ccccc3[nH]c2=O)cc1.
What is the InChIKey of 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one?
The InChIKey is RTKMJXRJHDJKIL-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-18(20-9-13-23(34-2)14-10-20)32(16-19-7-11-24(12-8-19)35-27(28,29)30)17-22-15-21-5-3-4-6-25(21)31-26(22)33/h3-15,18H,16-17H2,1-2H3,(H,31,33)/t18-/m0/s1.
What are the key properties of 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one?
3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 482.50 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 166632800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).