tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate

C25H29Cl2FN2O2S — CID 144850173

IUPACtert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCN(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C25H29Cl2FN2O2S/c1-25(2,3)32-24(31)22-14-21(16-4-5-16)17(10-23(22)28)15-29-6-8-30(9-7-29)33-20-12-18(26)11-19(27)13-20/h10-14,16H,4-9,15H2,1-3H3
InChIKeyJTZOCIGMYHKMNJ-UHFFFAOYSA-N
MW511.49 g/mol
LogP6.79
Rot. Bonds6

About tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate

tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate (PubChem CID 144850173) has the molecular formula C25H29Cl2FN2O2S and a molecular weight of 511.49 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate
PubChem CID144850173
Molecular FormulaC25H29Cl2FN2O2S
Molecular Weight511.49 g/mol
Exact Mass510.13
IUPAC Nametert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCN(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C25H29Cl2FN2O2S/c1-25(2,3)32-24(31)22-14-21(16-4-5-16)17(10-23(22)28)15-29-6-8-30(9-7-29)33-20-12-18(26)11-19(27)13-20/h10-14,16H,4-9,15H2,1-3H3
InChIKeyJTZOCIGMYHKMNJ-UHFFFAOYSA-N
XLogP6.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate (CID 144850173) is tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCN(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is JTZOCIGMYHKMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN2O2S/c1-25(2,3)32-24(31)22-14-21(16-4-5-16)17(10-23(22)28)15-29-6-8-30(9-7-29)33-20-12-18(26)11-19(27)13-20/h10-14,16H,4-9,15H2,1-3H3.
What are the key properties of tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate?
tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 511.49 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 144850173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).