1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C22H20F3N3O3S — CID 161238203

IUPAC1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(CS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N3O3S/c1-15-4-5-16(11-20(15)22(23,24)25)14-32(30,31)19-8-6-18(7-9-19)28-21(29)27-13-17-3-2-10-26-12-17/h2-12H,13-14H2,1H3,(H2,27,28,29)
InChIKeyUZQOZCKDHUVOJN-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.70
Rot. Bonds6

About 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 161238203) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID161238203
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Name1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(CS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N3O3S/c1-15-4-5-16(11-20(15)22(23,24)25)14-32(30,31)19-8-6-18(7-9-19)28-21(29)27-13-17-3-2-10-26-12-17/h2-12H,13-14H2,1H3,(H2,27,28,29)
InChIKeyUZQOZCKDHUVOJN-UHFFFAOYSA-N
XLogP4.70
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165068871
1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149068915
1-[4-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 160624741
1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149139139
1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 147347954
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 88907311
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide
CID 174859063
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
1-[4-[(3-chloro-4-morpholin-4-ylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165037922
1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 161238203) is 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is Cc1ccc(CS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is UZQOZCKDHUVOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c1-15-4-5-16(11-20(15)22(23,24)25)14-32(30,31)19-8-6-18(7-9-19)28-21(29)27-13-17-3-2-10-26-12-17/h2-12H,13-14H2,1H3,(H2,27,28,29).
What are the key properties of 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 463.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 161238203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).