4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C22H18F3NO4S — CID 167606970

IUPAC4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-n2cccc2)c1
InChIInChI=1S/C22H18F3NO4S/c23-22(24,25)17-6-8-19(26-9-1-2-10-26)16(11-17)13-31(29,30)20-12-15(21(27)28)5-7-18(20)14-3-4-14/h1-2,5-12,14H,3-4,13H2,(H,27,28)
InChIKeyKMXCTSFUYPXAEL-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.05
Rot. Bonds6

About 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167606970) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167606970
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-n2cccc2)c1
InChIInChI=1S/C22H18F3NO4S/c23-22(24,25)17-6-8-19(26-9-1-2-10-26)16(11-17)13-31(29,30)20-12-15(21(27)28)5-7-18(20)14-3-4-14/h1-2,5-12,14H,3-4,13H2,(H,27,28)
InChIKeyKMXCTSFUYPXAEL-UHFFFAOYSA-N
XLogP5.05
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167606970) is 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-n2cccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is KMXCTSFUYPXAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c23-22(24,25)17-6-8-19(26-9-1-2-10-26)16(11-17)13-31(29,30)20-12-15(21(27)28)5-7-18(20)14-3-4-14/h1-2,5-12,14H,3-4,13H2,(H,27,28).
What are the key properties of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 449.45 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167606970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).