1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C35H44F3N3O2 — CID 135141472

IUPAC1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cccc(N(CCC(C)C)CCC(C)C)c3)cc2[C@H](Nc2ccccc2OC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C35H44F3N3O2/c1-23(2)16-18-40(19-17-24(3)4)29-11-9-10-27(21-29)28-14-15-33-30(22-28)32(20-25(5)41(33)26(6)42)39-31-12-7-8-13-34(31)43-35(36,37)38/h7-15,21-25,32,39H,16-20H2,1-6H3/t25-,32+/m0/s1
InChIKeyVNYAUQKJAMEDTK-ZOYWYXQUSA-N
MW595.75 g/mol
LogP9.45
Rot. Bonds11

About 1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 135141472) has the molecular formula C35H44F3N3O2 and a molecular weight of 595.75 g/mol. Its IUPAC name is 1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID135141472
Molecular FormulaC35H44F3N3O2
Molecular Weight595.75 g/mol
Exact Mass595.34
IUPAC Name1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cccc(N(CCC(C)C)CCC(C)C)c3)cc2[C@H](Nc2ccccc2OC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C35H44F3N3O2/c1-23(2)16-18-40(19-17-24(3)4)29-11-9-10-27(21-29)28-14-15-33-30(22-28)32(20-25(5)41(33)26(6)42)39-31-12-7-8-13-34(31)43-35(36,37)38/h7-15,21-25,32,39H,16-20H2,1-6H3/t25-,32+/m0/s1
InChIKeyVNYAUQKJAMEDTK-ZOYWYXQUSA-N
XLogP9.45
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(2-methoxy-phenyl)-urea
CID 11363005
1-(4-Amino-2,6-diisopropylphenyl)-3-((1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl)methyl)urea
CID 44590622
1-[4-Amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-phenylpiperidin-4-yl]methyl]urea;dihydrochloride
CID 44590621
1-[4-Amino-2,6-di(propan-2-yl)phenyl]-3-[[4-(3-fluorophenyl)-1-(2-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride
CID 44590623
1-[4-Amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]urea;dihydrochloride
CID 44590625
1-[(2S,4R)-4-anilino-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719859
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105487
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-1-[2-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 153682097
2-(2-fluorophenoxy)-N-(2-(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)ethyl)acetamide
CID 16837197
2-(4-fluorophenoxy)-N-(2-(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)ethyl)acetamide
CID 16837198
(S)-1-(4-(2-(1-amino-3-methylbutyl)-4-(trifluoromethyl)phenyl)piperazin-1-yl)-2-(p-tolyloxy)ethanone
CID 44416092
1-[(4R)-4-anilino-6-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719876

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 135141472) is 1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cccc(N(CCC(C)C)CCC(C)C)c3)cc2[C@H](Nc2ccccc2OC(F)(F)F)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is VNYAUQKJAMEDTK-ZOYWYXQUSA-N. The full InChI is InChI=1S/C35H44F3N3O2/c1-23(2)16-18-40(19-17-24(3)4)29-11-9-10-27(21-29)28-14-15-33-30(22-28)32(20-25(5)41(33)26(6)42)39-31-12-7-8-13-34(31)43-35(36,37)38/h7-15,21-25,32,39H,16-20H2,1-6H3/t25-,32+/m0/s1.
What are the key properties of 1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 595.75 g/mol, XLogP of 9.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-6-[3-[bis(3-methylbutyl)amino]phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 135141472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).