3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone

C29H30F3N3O — CID 42868305

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone
SMILESCc1ccc(C(=O)N2CCc3ccccc3C2)c(C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C29H30F3N3O/c1-20-6-11-26(28(36)35-17-14-22-4-2-3-5-24(22)19-35)27(33-20)23-12-15-34(16-13-23)18-21-7-9-25(10-8-21)29(30,31)32/h2-11,23H,12-19H2,1H3
InChIKeyXFGRSSFIMOKKGH-UHFFFAOYSA-N
MW493.57 g/mol
LogP5.99
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone (PubChem CID 42868305) has the molecular formula C29H30F3N3O and a molecular weight of 493.57 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone
PubChem CID42868305
Molecular FormulaC29H30F3N3O
Molecular Weight493.57 g/mol
Exact Mass493.23
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone
SMILESCc1ccc(C(=O)N2CCc3ccccc3C2)c(C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C29H30F3N3O/c1-20-6-11-26(28(36)35-17-14-22-4-2-3-5-24(22)19-35)27(33-20)23-12-15-34(16-13-23)18-21-7-9-25(10-8-21)29(30,31)32/h2-11,23H,12-19H2,1H3
InChIKeyXFGRSSFIMOKKGH-UHFFFAOYSA-N
XLogP5.99
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone with MolForge

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Related Compounds

4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-ethylpiperidine-1-carboxamide
CID 46044922
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone
CID 171998605
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[6-methyl-2-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3-pyridinyl]methanone
CID 92998330
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-methyl-2-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3-pyridinyl]methanone
CID 92998327
4-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-N',N'-dimethyl-4-oxobutanehydrazide
CID 3821130
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
CID 92998769
(4-cyclopentylpiperazin-1-yl)-[2-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
CID 42867590
[2-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 42852196
4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
CID 5196870
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 55459920
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]propan-1-one
CID 74229715

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone (CID 42868305) is 3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone is Cc1ccc(C(=O)N2CCc3ccccc3C2)c(C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone?
The InChIKey is XFGRSSFIMOKKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O/c1-20-6-11-26(28(36)35-17-14-22-4-2-3-5-24(22)19-35)27(33-20)23-12-15-34(16-13-23)18-21-7-9-25(10-8-21)29(30,31)32/h2-11,23H,12-19H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone has a molecular weight of 493.57 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 42868305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).