1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

C24H26F4N4O3S — CID 70816499

IUPAC1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESCC(C)c1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CCS(C)(=O)=O)c(F)c2)c1
InChIInChI=1S/C24H26F4N4O3S/c1-15(2)17-5-4-6-19(11-17)32-20(13-22(31-32)24(26,27)28)14-29-23(33)30-18-8-7-16(21(25)12-18)9-10-36(3,34)35/h4-8,11-13,15H,9-10,14H2,1-3H3,(H2,29,30,33)
InChIKeyXUFAPWVIHXCCMT-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.06
Rot. Bonds8

About 1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 70816499) has the molecular formula C24H26F4N4O3S and a molecular weight of 526.56 g/mol. Its IUPAC name is 1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID70816499
Molecular FormulaC24H26F4N4O3S
Molecular Weight526.56 g/mol
Exact Mass526.17
IUPAC Name1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESCC(C)c1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CCS(C)(=O)=O)c(F)c2)c1
InChIInChI=1S/C24H26F4N4O3S/c1-15(2)17-5-4-6-19(11-17)32-20(13-22(31-32)24(26,27)28)14-29-23(33)30-18-8-7-16(21(25)12-18)9-10-36(3,34)35/h4-8,11-13,15H,9-10,14H2,1-3H3,(H2,29,30,33)
InChIKeyXUFAPWVIHXCCMT-UHFFFAOYSA-N
XLogP5.06
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 70816499) is 1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is CC(C)c1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CCS(C)(=O)=O)c(F)c2)c1.
What is the InChIKey of 1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is XUFAPWVIHXCCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N4O3S/c1-15(2)17-5-4-6-19(11-17)32-20(13-22(31-32)24(26,27)28)14-29-23(33)30-18-8-7-16(21(25)12-18)9-10-36(3,34)35/h4-8,11-13,15H,9-10,14H2,1-3H3,(H2,29,30,33).
What are the key properties of 1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 526.56 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 70816499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).