1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

C25H25F4NO2 — CID 58270398

IUPAC1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCc1ccc2c(c1C(=O)CCc1ccc(C(F)(F)F)c(F)c1)CCN(C(=O)C1CCC1)C2
InChIInChI=1S/C25H25F4NO2/c1-15-5-8-18-14-30(24(32)17-3-2-4-17)12-11-19(18)23(15)22(31)10-7-16-6-9-20(21(26)13-16)25(27,28)29/h5-6,8-9,13,17H,2-4,7,10-12,14H2,1H3
InChIKeyRYUVDYYWXOPIHE-UHFFFAOYSA-N
MW447.47 g/mol
LogP5.65
Rot. Bonds5

About 1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 58270398) has the molecular formula C25H25F4NO2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID58270398
Molecular FormulaC25H25F4NO2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCc1ccc2c(c1C(=O)CCc1ccc(C(F)(F)F)c(F)c1)CCN(C(=O)C1CCC1)C2
InChIInChI=1S/C25H25F4NO2/c1-15-5-8-18-14-30(24(32)17-3-2-4-17)12-11-19(18)23(15)22(31)10-7-16-6-9-20(21(26)13-16)25(27,28)29/h5-6,8-9,13,17H,2-4,7,10-12,14H2,1H3
InChIKeyRYUVDYYWXOPIHE-UHFFFAOYSA-N
XLogP5.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one (CID 58270398) is 1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one is Cc1ccc2c(c1C(=O)CCc1ccc(C(F)(F)F)c(F)c1)CCN(C(=O)C1CCC1)C2.
What is the InChIKey of 1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is RYUVDYYWXOPIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4NO2/c1-15-5-8-18-14-30(24(32)17-3-2-4-17)12-11-19(18)23(15)22(31)10-7-16-6-9-20(21(26)13-16)25(27,28)29/h5-6,8-9,13,17H,2-4,7,10-12,14H2,1H3.
What are the key properties of 1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 447.47 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclobutanecarbonyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 58270398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).