1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea

C22H24F3N3O2 — CID 170748606

IUPAC1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea
SMILESCC(C)(C)NC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N3O2/c1-21(2,3)27-20(30)26-17-8-9-18-15(12-17)7-10-19(29)28(18)13-14-5-4-6-16(11-14)22(23,24)25/h4-6,8-9,11-12H,7,10,13H2,1-3H3,(H2,26,27,30)
InChIKeyFUGCYTNZIYPTCC-UHFFFAOYSA-N
MW419.45 g/mol
LogP5.10
Rot. Bonds3

About 1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea

1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea (PubChem CID 170748606) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea
PubChem CID170748606
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea
SMILESCC(C)(C)NC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N3O2/c1-21(2,3)27-20(30)26-17-8-9-18-15(12-17)7-10-19(29)28(18)13-14-5-4-6-16(11-14)22(23,24)25/h4-6,8-9,11-12H,7,10,13H2,1-3H3,(H2,26,27,30)
InChIKeyFUGCYTNZIYPTCC-UHFFFAOYSA-N
XLogP5.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea with MolForge

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Related Compounds

1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea
CID 170748779
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-3,3-dimethylbutanamide
CID 16926905
1-(1-benzyl-3-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-tert-butylurea
CID 170748563
1-(1-benzyl-2-oxo-3,4-dihydroquinazolin-6-yl)-3-tert-butylurea
CID 170748426
1-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-(3,4-dichlorophenyl)urea
CID 30376488
1-tert-butyl-3-[2-oxo-1-(1-phenylpropyl)-3,4-dihydroquinolin-6-yl]urea
CID 170748322
1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea
CID 170748157
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-ethylbutanamide
CID 16926863
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-methylbenzamide
CID 16926919
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-(4-fluorophenyl)acetamide
CID 16926873
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanamide
CID 16926840
1-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-(2-ethoxyphenyl)urea
CID 30376599

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea?
The IUPAC name of 1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea (CID 170748606) is 1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea is CC(C)(C)NC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea?
The InChIKey is FUGCYTNZIYPTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-21(2,3)27-20(30)26-17-8-9-18-15(12-17)7-10-19(29)28(18)13-14-5-4-6-16(11-14)22(23,24)25/h4-6,8-9,11-12H,7,10,13H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea?
1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea has a molecular weight of 419.45 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea is sourced from PubChem (CID 170748606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).