5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid

C21H21Cl2FN2O2S — CID 144850321

IUPAC5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CCN(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C21H21Cl2FN2O2S/c22-15-8-16(23)10-17(9-15)29-26-5-3-25(4-6-26)12-14-7-20(24)19(21(27)28)11-18(14)13-1-2-13/h7-11,13H,1-6,12H2,(H,27,28)
InChIKeyUFIVEFNLARJGBM-UHFFFAOYSA-N
MW455.38 g/mol
LogP5.53
Rot. Bonds6

About 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid

5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 144850321) has the molecular formula C21H21Cl2FN2O2S and a molecular weight of 455.38 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID144850321
Molecular FormulaC21H21Cl2FN2O2S
Molecular Weight455.38 g/mol
Exact Mass454.07
IUPAC Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CCN(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C21H21Cl2FN2O2S/c22-15-8-16(23)10-17(9-15)29-26-5-3-25(4-6-26)12-14-7-20(24)19(21(27)28)11-18(14)13-1-2-13/h7-11,13H,1-6,12H2,(H,27,28)
InChIKeyUFIVEFNLARJGBM-UHFFFAOYSA-N
XLogP5.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid (CID 144850321) is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(CN2CCN(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is UFIVEFNLARJGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O2S/c22-15-8-16(23)10-17(9-15)29-26-5-3-25(4-6-26)12-14-7-20(24)19(21(27)28)11-18(14)13-1-2-13/h7-11,13H,1-6,12H2,(H,27,28).
What are the key properties of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 455.38 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 144850321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).