2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid

C29H27F2N3O4S — CID 87218477

IUPAC2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
SMILESCCOc1ncc(C(=O)N(c2ccc(F)cc2)C(C)CS)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F
InChIInChI=1S/C29H27F2N3O4S/c1-3-38-29-32-15-26(27(35)34(18(2)17-39)22-12-10-21(30)11-13-22)33(29)16-20-9-8-19(14-25(20)31)23-6-4-5-7-24(23)28(36)37/h4-15,18,39H,3,16-17H2,1-2H3,(H,36,37)
InChIKeyRNCKHURCWJBPPP-UHFFFAOYSA-N
MW551.62 g/mol
LogP5.94
Rot. Bonds10

About 2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid

2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid (PubChem CID 87218477) has the molecular formula C29H27F2N3O4S and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
PubChem CID87218477
Molecular FormulaC29H27F2N3O4S
Molecular Weight551.62 g/mol
Exact Mass551.17
IUPAC Name2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
SMILESCCOc1ncc(C(=O)N(c2ccc(F)cc2)C(C)CS)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F
InChIInChI=1S/C29H27F2N3O4S/c1-3-38-29-32-15-26(27(35)34(18(2)17-39)22-12-10-21(30)11-13-22)33(29)16-20-9-8-19(14-25(20)31)23-6-4-5-7-24(23)28(36)37/h4-15,18,39H,3,16-17H2,1-2H3,(H,36,37)
InChIKeyRNCKHURCWJBPPP-UHFFFAOYSA-N
XLogP5.94
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid (CID 87218477) is 2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid is CCOc1ncc(C(=O)N(c2ccc(F)cc2)C(C)CS)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F.
What is the InChIKey of 2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?
The InChIKey is RNCKHURCWJBPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O4S/c1-3-38-29-32-15-26(27(35)34(18(2)17-39)22-12-10-21(30)11-13-22)33(29)16-20-9-8-19(14-25(20)31)23-6-4-5-7-24(23)28(36)37/h4-15,18,39H,3,16-17H2,1-2H3,(H,36,37).
What are the key properties of 2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?
2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid has a molecular weight of 551.62 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid is sourced from PubChem (CID 87218477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).