(3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline

C26H24F3N — CID 138975073

IUPAC(3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline
SMILESCCCCC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C26H24F3N/c1-2-3-14-23-21-16-15-20(26(27,28)29)17-22(21)24(18-10-6-4-7-11-18)25(30-23)19-12-8-5-9-13-19/h4-13,15-17,24-25H,2-3,14H2,1H3/t24-,25-/m1/s1
InChIKeyUFZQFPDQSCERRS-JWQCQUIFSA-N
MW407.48 g/mol
LogP7.57
Rot. Bonds5

About (3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline

(3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline (PubChem CID 138975073) has the molecular formula C26H24F3N and a molecular weight of 407.48 g/mol. Its IUPAC name is (3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name(3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline
PubChem CID138975073
Molecular FormulaC26H24F3N
Molecular Weight407.48 g/mol
Exact Mass407.19
IUPAC Name(3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline
SMILESCCCCC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C26H24F3N/c1-2-3-14-23-21-16-15-20(26(27,28)29)17-22(21)24(18-10-6-4-7-11-18)25(30-23)19-12-8-5-9-13-19/h4-13,15-17,24-25H,2-3,14H2,1H3/t24-,25-/m1/s1
InChIKeyUFZQFPDQSCERRS-JWQCQUIFSA-N
XLogP7.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 2732715
2-Methyl-5-naphthalen-2-yl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 2732995
7-Methyl-1-phenyl-3,4-dihydroisoquinoline;hydrochloride
CID 90672430
4-[3,5-bis(trifluoromethyl)phenyl]-7-phenyl-5H-benzo[d][2]benzazepine
CID 85614095
3-fluoro-5,8-diphenyl-7H-benzo[d][2]benzazepine
CID 85614099
5,8-diphenyl-3-(trifluoromethyl)-7H-benzo[d][2]benzazepine
CID 85614111
7-phenyl-4-[4-(trifluoromethyl)phenyl]-5H-benzo[d][2]benzazepine
CID 85614114
5,8-diphenyl-2,4-bis(trifluoromethyl)-7H-benzo[d][2]benzazepine
CID 86185793
1-(4-Fluorophenyl)-5-methyl-3,4-dihydroisoquinoline
CID 12851822
N-Benzhydryl-4-(trifluoromethyl)benzenemethaneimine
CID 15255743
(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
CID 58250195
(R)-alpha-Methyl-N-[3-[3-(trifluoromethyl)phenyl]propylidene]naphthalene-1-methaneamine
CID 58915478

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline?
The IUPAC name of (3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline (CID 138975073) is (3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline.
What is the SMILES notation for (3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline?
The canonical SMILES for (3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline is CCCCC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of (3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline?
The InChIKey is UFZQFPDQSCERRS-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H24F3N/c1-2-3-14-23-21-16-15-20(26(27,28)29)17-22(21)24(18-10-6-4-7-11-18)25(30-23)19-12-8-5-9-13-19/h4-13,15-17,24-25H,2-3,14H2,1H3/t24-,25-/m1/s1.
What are the key properties of (3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline?
(3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline has a molecular weight of 407.48 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline is sourced from PubChem (CID 138975073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).