1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid

C22H23FN2O4S — CID 39080456

IUPAC1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid
SMILESO=C(CSCc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C22H23FN2O4S/c23-18-5-7-19(8-6-18)24-20(26)14-30-13-15-1-3-16(4-2-15)21(27)25-11-9-17(10-12-25)22(28)29/h1-8,17H,9-14H2,(H,24,26)(H,28,29)
InChIKeyPCHBGETUYVCXED-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.63
Rot. Bonds7

About 1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid

1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid (PubChem CID 39080456) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid
PubChem CID39080456
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Name1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid
SMILESO=C(CSCc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C22H23FN2O4S/c23-18-5-7-19(8-6-18)24-20(26)14-30-13-15-1-3-16(4-2-15)21(27)25-11-9-17(10-12-25)22(28)29/h1-8,17H,9-14H2,(H,24,26)(H,28,29)
InChIKeyPCHBGETUYVCXED-UHFFFAOYSA-N
XLogP3.63
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide
CID 39080492
N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide
CID 39080442
1-[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]piperidine-4-carboxylic acid
CID 119250666
N-cyclopentyl-4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzamide
CID 39083981
1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid
CID 119250568
1-[4-(4-fluorophenoxy)benzoyl]piperidine-4-carboxylic acid
CID 45341289
N-(4-fluorophenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841618
4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 39084029
2-[(4-fluorophenyl)methylamino]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 24792509
1-(4-benzamidobenzoyl)piperidine-4-carboxylic acid
CID 94830857
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 35343180
N-[4-[2-[4-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 56844185

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid (CID 39080456) is 1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid is O=C(CSCc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1)Nc1ccc(F)cc1.
What is the InChIKey of 1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid?
The InChIKey is PCHBGETUYVCXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c23-18-5-7-19(8-6-18)24-20(26)14-30-13-15-1-3-16(4-2-15)21(27)25-11-9-17(10-12-25)22(28)29/h1-8,17H,9-14H2,(H,24,26)(H,28,29).
What are the key properties of 1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid?
1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid has a molecular weight of 430.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 39080456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).