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

C33H40F3N3O2 — CID 135141465

IUPAC1-[(2S,4R)-6-[3-(dibutylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCCCCN(CCCC)c1cccc(-c2ccc3c(c2)[C@H](Nc2ccccc2OC(F)(F)F)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C33H40F3N3O2/c1-5-7-18-38(19-8-6-2)27-13-11-12-25(21-27)26-16-17-31-28(22-26)30(20-23(3)39(31)24(4)40)37-29-14-9-10-15-32(29)41-33(34,35)36/h9-17,21-23,30,37H,5-8,18-20H2,1-4H3/t23-,30+/m0/s1
InChIKeyCLNNFKMDUMODRU-YUDQIZAISA-N
MW567.70 g/mol
LogP8.96
Rot. Bonds11

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

1-[(2S,4R)-6-[3-(dibutylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 135141465) has the molecular formula C33H40F3N3O2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 1-[(2S,4R)-6-[3-(dibutylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-6-[3-(dibutylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID135141465
Molecular FormulaC33H40F3N3O2
Molecular Weight567.70 g/mol
Exact Mass567.31
IUPAC Name1-[(2S,4R)-6-[3-(dibutylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCCCCN(CCCC)c1cccc(-c2ccc3c(c2)[C@H](Nc2ccccc2OC(F)(F)F)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C33H40F3N3O2/c1-5-7-18-38(19-8-6-2)27-13-11-12-25(21-27)26-16-17-31-28(22-26)30(20-23(3)39(31)24(4)40)37-29-14-9-10-15-32(29)41-33(34,35)36/h9-17,21-23,30,37H,5-8,18-20H2,1-4H3/t23-,30+/m0/s1
InChIKeyCLNNFKMDUMODRU-YUDQIZAISA-N
XLogP8.96
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-6-[3-(dibutylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-6-[3-(dibutylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 135141465) is 1-[(2S,4R)-6-[3-(dibutylamino)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-(dibutylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-6-[3-(dibutylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CCCCN(CCCC)c1cccc(-c2ccc3c(c2)[C@H](Nc2ccccc2OC(F)(F)F)C[C@H](C)N3C(C)=O)c1.
What is the InChIKey of 1-[(2S,4R)-6-[3-(dibutylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is CLNNFKMDUMODRU-YUDQIZAISA-N. The full InChI is InChI=1S/C33H40F3N3O2/c1-5-7-18-38(19-8-6-2)27-13-11-12-25(21-27)26-16-17-31-28(22-26)30(20-23(3)39(31)24(4)40)37-29-14-9-10-15-32(29)41-33(34,35)36/h9-17,21-23,30,37H,5-8,18-20H2,1-4H3/t23-,30+/m0/s1.
What are the key properties of 1-[(2S,4R)-6-[3-(dibutylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-6-[3-(dibutylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 567.70 g/mol, XLogP of 8.96, 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-(dibutylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 135141465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).