1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea

C19H22F3N3O3S — CID 178016595

IUPAC1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(CCN(C)C)c(S(=O)(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C19H22F3N3O3S/c1-13-4-7-15(8-5-13)23-18(26)24-16-9-6-14(10-11-25(2)3)17(12-16)29(27,28)19(20,21)22/h4-9,12H,10-11H2,1-3H3,(H2,23,24,26)
InChIKeyVFZJXRZVUFCTRH-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.04
Rot. Bonds6

About 1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea

1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea (PubChem CID 178016595) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea
PubChem CID178016595
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(CCN(C)C)c(S(=O)(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C19H22F3N3O3S/c1-13-4-7-15(8-5-13)23-18(26)24-16-9-6-14(10-11-25(2)3)17(12-16)29(27,28)19(20,21)22/h4-9,12H,10-11H2,1-3H3,(H2,23,24,26)
InChIKeyVFZJXRZVUFCTRH-UHFFFAOYSA-N
XLogP4.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)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-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea (CID 178016595) is 1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(CCN(C)C)c(S(=O)(=O)C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea?
The InChIKey is VFZJXRZVUFCTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c1-13-4-7-15(8-5-13)23-18(26)24-16-9-6-14(10-11-25(2)3)17(12-16)29(27,28)19(20,21)22/h4-9,12H,10-11H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea?
1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea has a molecular weight of 429.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethyl]-3-(trifluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 178016595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).