[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone

C29H28F6N4O4 — CID 59996008

IUPAC[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
SMILESCOc1cc2c(c(OC)c1)C(c1cccc(OC(F)(F)F)c1)N(C(=O)C1CCN(c3nccc(C(F)(F)F)n3)CC1)CC2
InChIInChI=1S/C29H28F6N4O4/c1-41-21-14-18-9-13-39(25(24(18)22(16-21)42-2)19-4-3-5-20(15-19)43-29(33,34)35)26(40)17-7-11-38(12-8-17)27-36-10-6-23(37-27)28(30,31)32/h3-6,10,14-17,25H,7-9,11-13H2,1-2H3
InChIKeyRBFRBFBYTUACJS-UHFFFAOYSA-N
MW610.56 g/mol
LogP5.80
Rot. Bonds6

About [6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone

[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone (PubChem CID 59996008) has the molecular formula C29H28F6N4O4 and a molecular weight of 610.56 g/mol. Its IUPAC name is [6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
PubChem CID59996008
Molecular FormulaC29H28F6N4O4
Molecular Weight610.56 g/mol
Exact Mass610.20
IUPAC Name[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
SMILESCOc1cc2c(c(OC)c1)C(c1cccc(OC(F)(F)F)c1)N(C(=O)C1CCN(c3nccc(C(F)(F)F)n3)CC1)CC2
InChIInChI=1S/C29H28F6N4O4/c1-41-21-14-18-9-13-39(25(24(18)22(16-21)42-2)19-4-3-5-20(15-19)43-29(33,34)35)26(40)17-7-11-38(12-8-17)27-36-10-6-23(37-27)28(30,31)32/h3-6,10,14-17,25H,7-9,11-13H2,1-2H3
InChIKeyRBFRBFBYTUACJS-UHFFFAOYSA-N
XLogP5.80
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
The IUPAC name of [6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone (CID 59996008) is [6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
The canonical SMILES for [6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone is COc1cc2c(c(OC)c1)C(c1cccc(OC(F)(F)F)c1)N(C(=O)C1CCN(c3nccc(C(F)(F)F)n3)CC1)CC2.
What is the InChIKey of [6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
The InChIKey is RBFRBFBYTUACJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N4O4/c1-41-21-14-18-9-13-39(25(24(18)22(16-21)42-2)19-4-3-5-20(15-19)43-29(33,34)35)26(40)17-7-11-38(12-8-17)27-36-10-6-23(37-27)28(30,31)32/h3-6,10,14-17,25H,7-9,11-13H2,1-2H3.
What are the key properties of [6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone has a molecular weight of 610.56 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 59996008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).