4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid

C26H21F7N2O5S — CID 87803820

IUPAC4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid
SMILESCS(=O)(=O)c1cc(C(F)CCc2ccc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H21F7N2O5S/c1-41(39,40)22-12-17(20(27)8-7-15-5-6-16(24(37)38)10-19(15)26(31,32)33)11-21(35-22)23(36)34-13-14-3-2-4-18(9-14)25(28,29)30/h2-6,9-12,20H,7-8,13H2,1H3,(H,34,36)(H,37,38)
InChIKeyCXULDZDUAJMNCT-UHFFFAOYSA-N
MW606.52 g/mol
LogP5.79
Rot. Bonds9

About 4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid

4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 87803820) has the molecular formula C26H21F7N2O5S and a molecular weight of 606.52 g/mol. Its IUPAC name is 4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid
PubChem CID87803820
Molecular FormulaC26H21F7N2O5S
Molecular Weight606.52 g/mol
Exact Mass606.11
IUPAC Name4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid
SMILESCS(=O)(=O)c1cc(C(F)CCc2ccc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H21F7N2O5S/c1-41(39,40)22-12-17(20(27)8-7-15-5-6-16(24(37)38)10-19(15)26(31,32)33)11-21(35-22)23(36)34-13-14-3-2-4-18(9-14)25(28,29)30/h2-6,9-12,20H,7-8,13H2,1H3,(H,34,36)(H,37,38)
InChIKeyCXULDZDUAJMNCT-UHFFFAOYSA-N
XLogP5.79
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.52
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
CID 11496553
4-[3-fluoro-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propyl]benzoic acid
CID 69243930
4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
CID 11591282
2-(4-methylsulfonylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 5223974
3-(propan-2-ylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 26887138
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025
1,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 35763919
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 88838454
4-sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 107020234
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid (CID 87803820) is 4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid is CS(=O)(=O)c1cc(C(F)CCc2ccc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is CXULDZDUAJMNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7N2O5S/c1-41(39,40)22-12-17(20(27)8-7-15-5-6-16(24(37)38)10-19(15)26(31,32)33)11-21(35-22)23(36)34-13-14-3-2-4-18(9-14)25(28,29)30/h2-6,9-12,20H,7-8,13H2,1H3,(H,34,36)(H,37,38).
What are the key properties of 4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 606.52 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-3-[2-methylsulfonyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 87803820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).