1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C25H24F3N3O2 — CID 11496216

IUPAC1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(C)CCN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C25H24F3N3O2/c1-24(2)15-16-31(21-9-5-3-7-19(21)24)22-10-6-4-8-20(22)30-23(32)29-17-11-13-18(14-12-17)33-25(26,27)28/h3-14H,15-16H2,1-2H3,(H2,29,30,32)
InChIKeyWJDPSXIDDMFMPB-UHFFFAOYSA-N
MW455.48 g/mol
LogP7.05
Rot. Bonds4

About 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11496216) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11496216
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(C)CCN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C25H24F3N3O2/c1-24(2)15-16-31(21-9-5-3-7-19(21)24)22-10-6-4-8-20(22)30-23(32)29-17-11-13-18(14-12-17)33-25(26,27)28/h3-14H,15-16H2,1-2H3,(H2,29,30,32)
InChIKeyWJDPSXIDDMFMPB-UHFFFAOYSA-N
XLogP7.05
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

4-Phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 10188853
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
Afacifenacin
CID 42647276
N-(4-methoxyphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 2978904
N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-N'-(4-methoxyphenyl)urea
CID 1248570
4-benzyl-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 3421492
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-phenyl]-3-(4-methoxy-phenyl)-urea
CID 10993686
1-(2-spiro[2H-indole-3,1'-cyclopropane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11517789
1-[2-[1'-(2-methoxyethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 11533956
benzyl 1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 11549000
3-[1-[(3-Methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one
CID 11553689
1-[2-(1'-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 11562714

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11496216) is 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC1(C)CCN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is WJDPSXIDDMFMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-24(2)15-16-31(21-9-5-3-7-19(21)24)22-10-6-4-8-20(22)30-23(32)29-17-11-13-18(14-12-17)33-25(26,27)28/h3-14H,15-16H2,1-2H3,(H2,29,30,32).
What are the key properties of 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 455.48 g/mol, XLogP of 7.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11496216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).