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

C35H44F3N3O2 — CID 135141466

IUPAC1-[(2S,4R)-6-[3-(dipentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCCCCCN(CCCCC)c1cccc(-c2ccc3c(c2)[C@H](Nc2ccccc2OC(F)(F)F)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C35H44F3N3O2/c1-5-7-11-20-40(21-12-8-6-2)29-15-13-14-27(23-29)28-18-19-33-30(24-28)32(22-25(3)41(33)26(4)42)39-31-16-9-10-17-34(31)43-35(36,37)38/h9-10,13-19,23-25,32,39H,5-8,11-12,20-22H2,1-4H3/t25-,32+/m0/s1
InChIKeyBDVCRNVVNIKGGU-ZOYWYXQUSA-N
MW595.75 g/mol
LogP9.74
Rot. Bonds13

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

1-[(2S,4R)-6-[3-(dipentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 135141466) has the molecular formula C35H44F3N3O2 and a molecular weight of 595.75 g/mol. Its IUPAC name is 1-[(2S,4R)-6-[3-(dipentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-6-[3-(dipentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID135141466
Molecular FormulaC35H44F3N3O2
Molecular Weight595.75 g/mol
Exact Mass595.34
IUPAC Name1-[(2S,4R)-6-[3-(dipentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCCCCCN(CCCCC)c1cccc(-c2ccc3c(c2)[C@H](Nc2ccccc2OC(F)(F)F)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C35H44F3N3O2/c1-5-7-11-20-40(21-12-8-6-2)29-15-13-14-27(23-29)28-18-19-33-30(24-28)32(22-25(3)41(33)26(4)42)39-31-16-9-10-17-34(31)43-35(36,37)38/h9-10,13-19,23-25,32,39H,5-8,11-12,20-22H2,1-4H3/t25-,32+/m0/s1
InChIKeyBDVCRNVVNIKGGU-ZOYWYXQUSA-N
XLogP9.74
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2S,4R)-6-[3-(dipentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone 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 1-[(2S,4R)-6-[3-(dipentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-6-[3-(dipentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 135141466) is 1-[(2S,4R)-6-[3-(dipentylamino)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-(dipentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-6-[3-(dipentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CCCCCN(CCCCC)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-(dipentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is BDVCRNVVNIKGGU-ZOYWYXQUSA-N. The full InChI is InChI=1S/C35H44F3N3O2/c1-5-7-11-20-40(21-12-8-6-2)29-15-13-14-27(23-29)28-18-19-33-30(24-28)32(22-25(3)41(33)26(4)42)39-31-16-9-10-17-34(31)43-35(36,37)38/h9-10,13-19,23-25,32,39H,5-8,11-12,20-22H2,1-4H3/t25-,32+/m0/s1.
What are the key properties of 1-[(2S,4R)-6-[3-(dipentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-6-[3-(dipentylamino)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 9.74, 13 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-(dipentylamino)phenyl]-2-methyl-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 135141466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).