3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid

C27H29FN2O4 — CID 23017735

IUPAC3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2cccnc2)ccc1CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C27H29FN2O4/c1-18(2)14-25(21-7-10-22(28)11-8-21)30-27(33)24-15-19(5-6-20(24)9-12-26(31)32)17-34-23-4-3-13-29-16-23/h3-8,10-11,13,15-16,18,25H,9,12,14,17H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyPVWBVWDWGDUJCX-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.33
Rot. Bonds11

About 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid

3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid (PubChem CID 23017735) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid
PubChem CID23017735
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2cccnc2)ccc1CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C27H29FN2O4/c1-18(2)14-25(21-7-10-22(28)11-8-21)30-27(33)24-15-19(5-6-20(24)9-12-26(31)32)17-34-23-4-3-13-29-16-23/h3-8,10-11,13,15-16,18,25H,9,12,14,17H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyPVWBVWDWGDUJCX-UHFFFAOYSA-N
XLogP5.33
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid (CID 23017735) is 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid is CC(C)CC(NC(=O)c1cc(COc2cccnc2)ccc1CCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid?
The InChIKey is PVWBVWDWGDUJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4/c1-18(2)14-25(21-7-10-22(28)11-8-21)30-27(33)24-15-19(5-6-20(24)9-12-26(31)32)17-34-23-4-3-13-29-16-23/h3-8,10-11,13,15-16,18,25H,9,12,14,17H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid?
3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid has a molecular weight of 464.54 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).