2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid

C26H23F4N3O5S — CID 11512476

IUPAC2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid
SMILESCCCc1nc2cc(N(Cc3ccc(OC(F)(F)F)cc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)O
InChIInChI=1S/C26H23F4N3O5S/c1-2-3-24-31-22-14-19(8-13-23(22)32(24)16-25(34)35)33(39(36,37)21-11-6-18(27)7-12-21)15-17-4-9-20(10-5-17)38-26(28,29)30/h4-14H,2-3,15-16H2,1H3,(H,34,35)
InChIKeyZUAJKXOIIHZJRH-UHFFFAOYSA-N
MW565.55 g/mol
LogP5.51
Rot. Bonds10

About 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid

2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid (PubChem CID 11512476) has the molecular formula C26H23F4N3O5S and a molecular weight of 565.55 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid
PubChem CID11512476
Molecular FormulaC26H23F4N3O5S
Molecular Weight565.55 g/mol
Exact Mass565.13
IUPAC Name2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid
SMILESCCCc1nc2cc(N(Cc3ccc(OC(F)(F)F)cc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)O
InChIInChI=1S/C26H23F4N3O5S/c1-2-3-24-31-22-14-19(8-13-23(22)32(24)16-25(34)35)33(39(36,37)21-11-6-18(27)7-12-21)15-17-4-9-20(10-5-17)38-26(28,29)30/h4-14H,2-3,15-16H2,1H3,(H,34,35)
InChIKeyZUAJKXOIIHZJRH-UHFFFAOYSA-N
XLogP5.51
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid (CID 11512476) is 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid is CCCc1nc2cc(N(Cc3ccc(OC(F)(F)F)cc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid?
The InChIKey is ZUAJKXOIIHZJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O5S/c1-2-3-24-31-22-14-19(8-13-23(22)32(24)16-25(34)35)33(39(36,37)21-11-6-18(27)7-12-21)15-17-4-9-20(10-5-17)38-26(28,29)30/h4-14H,2-3,15-16H2,1H3,(H,34,35).
What are the key properties of 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid?
2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid has a molecular weight of 565.55 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-propylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 11512476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).