1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea

C18H13ClF3N3O — CID 10385075

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIInChI=1S/C18H13ClF3N3O/c19-15-5-4-11(8-14(15)18(20,21)22)9-24-17(26)25-16-3-1-2-12-10-23-7-6-13(12)16/h1-8,10H,9H2,(H2,24,25,26)
InChIKeyDKQJYWYDCNOSGF-UHFFFAOYSA-N
MW379.77 g/mol
LogP5.23
Rot. Bonds3

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 10385075) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
PubChem CID10385075
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIInChI=1S/C18H13ClF3N3O/c19-15-5-4-11(8-14(15)18(20,21)22)9-24-17(26)25-16-3-1-2-12-10-23-7-6-13(12)16/h1-8,10H,9H2,(H2,24,25,26)
InChIKeyDKQJYWYDCNOSGF-UHFFFAOYSA-N
XLogP5.23
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.77
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

A-425619
CID 8068410
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549276
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549466
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549650
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549652
Urea, N-5-isoquinolinyl-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-
CID 9998549
Urea, N-5-isoquinolinyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]-
CID 9998550
N-[1-(4-chlorophenyl)-1-methylethyl]-N'-5-isoquinolinylurea
CID 10404960
1-Benzhydryl-3-(isoquinolin-5-yl)urea
CID 10473280
1-Isoquinolin-5-yl-3-{1-[4-(trifluoromethyl)phenyl]ethyl}urea
CID 10473617
3-{Cyclopropyl[4-(trifluoromethyl)phenyl]methyl}-1-isoquinolin-5-ylurea
CID 11257635
Urea, N-5-isoquinolinyl-N'-[[3-(trifluoromethyl)phenyl]methyl]-
CID 11725098

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea (CID 10385075) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea is O=C(NCc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2cnccc12.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is DKQJYWYDCNOSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c19-15-5-4-11(8-14(15)18(20,21)22)9-24-17(26)25-16-3-1-2-12-10-23-7-6-13(12)16/h1-8,10H,9H2,(H2,24,25,26).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea has a molecular weight of 379.77 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 10385075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).