1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H20F3N3O3S — CID 157071223

IUPAC1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Cc1cccc2ncccc12
InChIInChI=1S/C25H20F3N3O3S/c1-16-10-11-20(31-24(32)30-19-7-3-6-18(13-19)25(26,27)28)14-23(16)35(33,34)15-17-5-2-9-22-21(17)8-4-12-29-22/h2-14H,15H2,1H3,(H2,30,31,32)
InChIKeyACLMDYKJKMKVKL-UHFFFAOYSA-N
MW499.51 g/mol
LogP6.18
Rot. Bonds5

About 1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 157071223) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is 1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID157071223
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Cc1cccc2ncccc12
InChIInChI=1S/C25H20F3N3O3S/c1-16-10-11-20(31-24(32)30-19-7-3-6-18(13-19)25(26,27)28)14-23(16)35(33,34)15-17-5-2-9-22-21(17)8-4-12-29-22/h2-14H,15H2,1H3,(H2,30,31,32)
InChIKeyACLMDYKJKMKVKL-UHFFFAOYSA-N
XLogP6.18
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158215251
1-[3-(tert-butylamino)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 146622176
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 146642431
1-(5-methylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 170254167
1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 56696689
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90102064
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4101764
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 26417269
[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate
CID 153074122
1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112973376
2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 144732168
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 157071223) is 1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Cc1cccc2ncccc12.
What is the InChIKey of 1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ACLMDYKJKMKVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-16-10-11-20(31-24(32)30-19-7-3-6-18(13-19)25(26,27)28)14-23(16)35(33,34)15-17-5-2-9-22-21(17)8-4-12-29-22/h2-14H,15H2,1H3,(H2,30,31,32).
What are the key properties of 1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 499.51 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 157071223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).