1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea

C20H17ClF3N3O — CID 91119736

IUPAC1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCCc1cc2c(N(Cc3ccc(C(F)(F)F)cc3)C(N)=O)cccc2c(Cl)n1
InChIInChI=1S/C20H17ClF3N3O/c1-2-14-10-16-15(18(21)26-14)4-3-5-17(16)27(19(25)28)11-12-6-8-13(9-7-12)20(22,23)24/h3-10H,2,11H2,1H3,(H2,25,28)
InChIKeyZQSYDFBQAMQCOC-UHFFFAOYSA-N
MW407.82 g/mol
LogP5.55
Rot. Bonds4

About 1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea

1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 91119736) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is 1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID91119736
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCCc1cc2c(N(Cc3ccc(C(F)(F)F)cc3)C(N)=O)cccc2c(Cl)n1
InChIInChI=1S/C20H17ClF3N3O/c1-2-14-10-16-15(18(21)26-14)4-3-5-17(16)27(19(25)28)11-12-6-8-13(9-7-12)20(22,23)24/h3-10H,2,11H2,1H3,(H2,25,28)
InChIKeyZQSYDFBQAMQCOC-UHFFFAOYSA-N
XLogP5.55
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-7-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 174498124
1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 91579004
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-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 174511378
1-(2H-isoindol-5-ylmethyl)-1-naphthalen-1-ylurea
CID 91285452
2-amino-N-quinolin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;ethane;methane
CID 143988542
phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid
CID 158988561
pyridin-4-ylmethyl-[3-(trifluoromethyl)phenyl]carbamic acid
CID 66996492
2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanehydrazide
CID 178067829
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805
(2S,3S)-2-amino-N,3-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 61259824

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 91119736) is 1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea is CCc1cc2c(N(Cc3ccc(C(F)(F)F)cc3)C(N)=O)cccc2c(Cl)n1.
What is the InChIKey of 1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is ZQSYDFBQAMQCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c1-2-14-10-16-15(18(21)26-14)4-3-5-17(16)27(19(25)28)11-12-6-8-13(9-7-12)20(22,23)24/h3-10H,2,11H2,1H3,(H2,25,28).
What are the key properties of 1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 407.82 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 91119736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).