3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one

C31H30F6N2O2 — CID 166636097

IUPAC3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESC[C@@H](c1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(C)(C)C)cc1)Cc1cc2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C31H30F6N2O2/c1-19(21-7-12-26(13-8-21)41-31(35,36)37)39(17-20-5-9-24(10-6-20)29(2,3)4)18-23-15-22-16-25(30(32,33)34)11-14-27(22)38-28(23)40/h5-16,19H,17-18H2,1-4H3,(H,38,40)/t19-/m0/s1
InChIKeySDQXKJDAGFOIFJ-IBGZPJMESA-N
MW576.58 g/mol
LogP8.51
Rot. Bonds7

About 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one

3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 166636097) has the molecular formula C31H30F6N2O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID166636097
Molecular FormulaC31H30F6N2O2
Molecular Weight576.58 g/mol
Exact Mass576.22
IUPAC Name3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESC[C@@H](c1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(C)(C)C)cc1)Cc1cc2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C31H30F6N2O2/c1-19(21-7-12-26(13-8-21)41-31(35,36)37)39(17-20-5-9-24(10-6-20)29(2,3)4)18-23-15-22-16-25(30(32,33)34)11-14-27(22)38-28(23)40/h5-16,19H,17-18H2,1-4H3,(H,38,40)/t19-/m0/s1
InChIKeySDQXKJDAGFOIFJ-IBGZPJMESA-N
XLogP8.51
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one
CID 166632632
6-ethyl-3-[[[(1S)-1-(4-fluorophenyl)ethyl]-(naphthalen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 142441627
3-[[[(1S)-1-(4-fluorophenyl)ethyl]-(naphthalen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 142441698
3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 166632914
2-[2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid
CID 68754879
3-[[1-(4-fluorophenyl)ethyl-(naphthalen-1-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 142441665
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 665282
N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3184157
3-acetyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 122377198
2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 87216641
2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 87216567
3-chloro-6-(trifluoromethyl)-1H-quinolin-2-one
CID 146035766

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one (CID 166636097) is 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one is C[C@@H](c1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(C)(C)C)cc1)Cc1cc2cc(C(F)(F)F)ccc2[nH]c1=O.
What is the InChIKey of 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is SDQXKJDAGFOIFJ-IBGZPJMESA-N. The full InChI is InChI=1S/C31H30F6N2O2/c1-19(21-7-12-26(13-8-21)41-31(35,36)37)39(17-20-5-9-24(10-6-20)29(2,3)4)18-23-15-22-16-25(30(32,33)34)11-14-27(22)38-28(23)40/h5-16,19H,17-18H2,1-4H3,(H,38,40)/t19-/m0/s1.
What are the key properties of 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 576.58 g/mol, XLogP of 8.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 166636097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).