1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea

C22H22F3N3O2 — CID 154806791

IUPAC1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C1NCCc2ccc(CNC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3CC3)cc21
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)17-5-2-14(3-6-17)13-28(18-7-8-18)21(30)27-12-15-1-4-16-9-10-26-20(29)19(16)11-15/h1-6,11,18H,7-10,12-13H2,(H,26,29)(H,27,30)
InChIKeyMVWUEWSRASFLNN-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.87
Rot. Bonds5

About 1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea

1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 154806791) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID154806791
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C1NCCc2ccc(CNC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3CC3)cc21
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)17-5-2-14(3-6-17)13-28(18-7-8-18)21(30)27-12-15-1-4-16-9-10-26-20(29)19(16)11-15/h1-6,11,18H,7-10,12-13H2,(H,26,29)(H,27,30)
InChIKeyMVWUEWSRASFLNN-UHFFFAOYSA-N
XLogP3.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-cyclopropyl-1-(2-hydroxyethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110895460
7-[[[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylamino]pyrazin-2-yl]amino]methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166216360
1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-piperidin-4-ylurea
CID 68759202
1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90524961
1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea
CID 154877925
N-cyclopropyl-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide
CID 25352952
3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122009779
1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea
CID 166210887
3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887
N-cyclopropyl-1-methyl-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxamide
CID 71909108
2-(4-acetamidophenyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 31819420
N-cyclopropyl-2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 134004426

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 154806791) is 1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea is O=C1NCCc2ccc(CNC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3CC3)cc21.
What is the InChIKey of 1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is MVWUEWSRASFLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c23-22(24,25)17-5-2-14(3-6-17)13-28(18-7-8-18)21(30)27-12-15-1-4-16-9-10-26-20(29)19(16)11-15/h1-6,11,18H,7-10,12-13H2,(H,26,29)(H,27,30).
What are the key properties of 1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 417.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 154806791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).