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

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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).