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

C24H23F3N4O2 — CID 11518174

IUPAC1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(C)CCN(c2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C24H23F3N4O2/c1-23(2)13-15-31(20-8-4-3-6-18(20)23)21-19(7-5-14-28-21)30-22(32)29-16-9-11-17(12-10-16)33-24(25,26)27/h3-12,14H,13,15H2,1-2H3,(H2,29,30,32)
InChIKeyWFBIIKCFAHENBM-UHFFFAOYSA-N
MW456.47 g/mol
LogP6.44
Rot. Bonds4

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

1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11518174) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11518174
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(C)CCN(c2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C24H23F3N4O2/c1-23(2)13-15-31(20-8-4-3-6-18(20)23)21-19(7-5-14-28-21)30-22(32)29-16-9-11-17(12-10-16)33-24(25,26)27/h3-12,14H,13,15H2,1-2H3,(H2,29,30,32)
InChIKeyWFBIIKCFAHENBM-UHFFFAOYSA-N
XLogP6.44
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11518174) is 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC1(C)CCN(c2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is WFBIIKCFAHENBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-23(2)13-15-31(20-8-4-3-6-18(20)23)21-19(7-5-14-28-21)30-22(32)29-16-9-11-17(12-10-16)33-24(25,26)27/h3-12,14H,13,15H2,1-2H3,(H2,29,30,32).
What are the key properties of 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 456.47 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11518174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).