2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid

C26H27F3N2O5S — CID 53246497

IUPAC2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c(CC(F)(F)F)c(-c2ccccc2)n1CC(=O)O
InChIInChI=1S/C26H27F3N2O5S/c1-18-21(15-20-9-5-6-10-23(20)37(34,35)30-11-13-36-14-12-30)22(16-26(27,28)29)25(31(18)17-24(32)33)19-7-3-2-4-8-19/h2-10H,11-17H2,1H3,(H,32,33)
InChIKeyDOYXOUONLWBMLI-UHFFFAOYSA-N
MW536.57 g/mol
LogP4.26
Rot. Bonds8

About 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid

2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid (PubChem CID 53246497) has the molecular formula C26H27F3N2O5S and a molecular weight of 536.57 g/mol. Its IUPAC name is 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid
PubChem CID53246497
Molecular FormulaC26H27F3N2O5S
Molecular Weight536.57 g/mol
Exact Mass536.16
IUPAC Name2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c(CC(F)(F)F)c(-c2ccccc2)n1CC(=O)O
InChIInChI=1S/C26H27F3N2O5S/c1-18-21(15-20-9-5-6-10-23(20)37(34,35)30-11-13-36-14-12-30)22(16-26(27,28)29)25(31(18)17-24(32)33)19-7-3-2-4-8-19/h2-10H,11-17H2,1H3,(H,32,33)
InChIKeyDOYXOUONLWBMLI-UHFFFAOYSA-N
XLogP4.26
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid (CID 53246497) is 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c(CC(F)(F)F)c(-c2ccccc2)n1CC(=O)O.
What is the InChIKey of 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid?
The InChIKey is DOYXOUONLWBMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5S/c1-18-21(15-20-9-5-6-10-23(20)37(34,35)30-11-13-36-14-12-30)22(16-26(27,28)29)25(31(18)17-24(32)33)19-7-3-2-4-8-19/h2-10H,11-17H2,1H3,(H,32,33).
What are the key properties of 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid?
2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid has a molecular weight of 536.57 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroethyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 53246497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).