1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea

C29H25F6N3O2 — CID 10370593

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc2c(-c3ccccc3)c(NC(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c2cc1C
InChIInChI=1S/C29H25F6N3O2/c1-16-10-22-23(11-17(16)2)26(39)38(4)25(24(22)19-8-6-5-7-9-19)36-27(40)37(3)15-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h5-14H,15H2,1-4H3,(H,36,40)
InChIKeyIYFACCQJUYZHHO-UHFFFAOYSA-N
MW561.53 g/mol
LogP7.52
Rot. Bonds4

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (PubChem CID 10370593) has the molecular formula C29H25F6N3O2 and a molecular weight of 561.53 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
PubChem CID10370593
Molecular FormulaC29H25F6N3O2
Molecular Weight561.53 g/mol
Exact Mass561.19
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc2c(-c3ccccc3)c(NC(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c2cc1C
InChIInChI=1S/C29H25F6N3O2/c1-16-10-22-23(11-17(16)2)26(39)38(4)25(24(22)19-8-6-5-7-9-19)36-27(40)37(3)15-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h5-14H,15H2,1-4H3,(H,36,40)
InChIKeyIYFACCQJUYZHHO-UHFFFAOYSA-N
XLogP7.52
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (CID 10370593) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is Cc1cc2c(-c3ccccc3)c(NC(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c2cc1C.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The InChIKey is IYFACCQJUYZHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6N3O2/c1-16-10-22-23(11-17(16)2)26(39)38(4)25(24(22)19-8-6-5-7-9-19)36-27(40)37(3)15-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h5-14H,15H2,1-4H3,(H,36,40).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea has a molecular weight of 561.53 g/mol, XLogP of 7.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is sourced from PubChem (CID 10370593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).