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

C26H30Cl2FNO2S — CID 118120691

IUPACtert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C26H30Cl2FNO2S/c1-26(2,3)32-25(31)23-14-22(16-4-5-16)17(10-24(23)29)15-30-8-6-20(7-9-30)33-21-12-18(27)11-19(28)13-21/h10-14,16,20H,4-9,15H2,1-3H3
InChIKeyYNBMVPPMLDDJOX-UHFFFAOYSA-N
MW510.50 g/mol
LogP7.72
Rot. Bonds6

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

tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoate (PubChem CID 118120691) has the molecular formula C26H30Cl2FNO2S and a molecular weight of 510.50 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoate
PubChem CID118120691
Molecular FormulaC26H30Cl2FNO2S
Molecular Weight510.50 g/mol
Exact Mass509.14
IUPAC Nametert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C26H30Cl2FNO2S/c1-26(2,3)32-25(31)23-14-22(16-4-5-16)17(10-24(23)29)15-30-8-6-20(7-9-30)33-21-12-18(27)11-19(28)13-21/h10-14,16,20H,4-9,15H2,1-3H3
InChIKeyYNBMVPPMLDDJOX-UHFFFAOYSA-N
XLogP7.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoate (CID 118120691) is tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is YNBMVPPMLDDJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2FNO2S/c1-26(2,3)32-25(31)23-14-22(16-4-5-16)17(10-24(23)29)15-30-8-6-20(7-9-30)33-21-12-18(27)11-19(28)13-21/h10-14,16,20H,4-9,15H2,1-3H3.
What are the key properties of tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoate?
tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 510.50 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 118120691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).