1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid

C24H25F2NO3S — CID 10863197

IUPAC1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(F)c1F
InChIInChI=1S/C24H25F2NO3S/c1-15(2)18-5-3-4-6-19(18)31-20-9-7-16(22(25)23(20)26)8-10-21(28)27-13-11-17(12-14-27)24(29)30/h3-10,15,17H,11-14H2,1-2H3,(H,29,30)/b10-8+
InChIKeyGLFBZWPDRBXCFV-CSKARUKUSA-N
MW445.53 g/mol
LogP5.58
Rot. Bonds6

About 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid

1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 10863197) has the molecular formula C24H25F2NO3S and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID10863197
Molecular FormulaC24H25F2NO3S
Molecular Weight445.53 g/mol
Exact Mass445.15
IUPAC Name1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(F)c1F
InChIInChI=1S/C24H25F2NO3S/c1-15(2)18-5-3-4-6-19(18)31-20-9-7-16(22(25)23(20)26)8-10-21(28)27-13-11-17(12-14-27)24(29)30/h3-10,15,17H,11-14H2,1-2H3,(H,29,30)/b10-8+
InChIKeyGLFBZWPDRBXCFV-CSKARUKUSA-N
XLogP5.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid (CID 10863197) is 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid is CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(F)c1F.
What is the InChIKey of 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is GLFBZWPDRBXCFV-CSKARUKUSA-N. The full InChI is InChI=1S/C24H25F2NO3S/c1-15(2)18-5-3-4-6-19(18)31-20-9-7-16(22(25)23(20)26)8-10-21(28)27-13-11-17(12-14-27)24(29)30/h3-10,15,17H,11-14H2,1-2H3,(H,29,30)/b10-8+.
What are the key properties of 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 445.53 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 10863197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).