1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea

C19H13F6N3O — CID 91579004

IUPAC1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESNC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)c2cnccc12
InChIInChI=1S/C19H13F6N3O/c20-18(21,22)12-3-1-11(2-4-12)10-28(17(26)29)16-6-5-15(19(23,24)25)14-9-27-8-7-13(14)16/h1-9H,10H2,(H2,26,29)
InChIKeyOIGIJCPENOJKLO-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.36
Rot. Bonds3

About 1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea

1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 91579004) has the molecular formula C19H13F6N3O and a molecular weight of 413.32 g/mol. Its IUPAC name is 1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID91579004
Molecular FormulaC19H13F6N3O
Molecular Weight413.32 g/mol
Exact Mass413.10
IUPAC Name1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESNC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)c2cnccc12
InChIInChI=1S/C19H13F6N3O/c20-18(21,22)12-3-1-11(2-4-12)10-28(17(26)29)16-6-5-15(19(23,24)25)14-9-27-8-7-13(14)16/h1-9H,10H2,(H2,26,29)
InChIKeyOIGIJCPENOJKLO-UHFFFAOYSA-N
XLogP5.36
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea
CID 174496800
1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea
CID 174496833
1-(1,3-benzothiazol-7-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 174498124
1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 91119736
3-methyl-N-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 69133595
phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid
CID 158988561
pyridin-4-ylmethyl-[3-(trifluoromethyl)phenyl]carbamic acid
CID 66996492
1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea
CID 91562596
N-hydroxy-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 54505317
pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid
CID 66997302
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1H-indazol-4-yl)urea
CID 69439691
N-methyl-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 86912439

Frequently Asked Questions

What is the IUPAC name of 1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 91579004) is 1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea is NC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)c2cnccc12.
What is the InChIKey of 1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is OIGIJCPENOJKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O/c20-18(21,22)12-3-1-11(2-4-12)10-28(17(26)29)16-6-5-15(19(23,24)25)14-9-27-8-7-13(14)16/h1-9H,10H2,(H2,26,29).
What are the key properties of 1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 413.32 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 91579004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).