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

C26H30Cl2FNO3S — CID 118120721

IUPACtert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(S(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C26H30Cl2FNO3S/c1-26(2,3)33-25(31)23-14-22(16-4-5-16)17(10-24(23)29)15-30-8-6-20(7-9-30)34(32)21-12-18(27)11-19(28)13-21/h10-14,16,20H,4-9,15H2,1-3H3
InChIKeyUODHGJKVFOSHJO-UHFFFAOYSA-N
MW526.50 g/mol
LogP6.74
Rot. Bonds6

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

tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate (PubChem CID 118120721) has the molecular formula C26H30Cl2FNO3S and a molecular weight of 526.50 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate
PubChem CID118120721
Molecular FormulaC26H30Cl2FNO3S
Molecular Weight526.50 g/mol
Exact Mass525.13
IUPAC Nametert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(S(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C26H30Cl2FNO3S/c1-26(2,3)33-25(31)23-14-22(16-4-5-16)17(10-24(23)29)15-30-8-6-20(7-9-30)34(32)21-12-18(27)11-19(28)13-21/h10-14,16,20H,4-9,15H2,1-3H3
InChIKeyUODHGJKVFOSHJO-UHFFFAOYSA-N
XLogP6.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate with MolForge

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Related Compounds

Tert-butyl 5-cyclopropyl-4-((4-(3,5-dichlorobenzyl)piperazin-1-yl)methyl)-2-fluorobenzoate
CID 118111061
Tert-butyl 5-cyclopropyl-4-((4-((3,5-dichlorophenyl)sulfonyl)piperazin-1-yl)methyl)-2-fluorobenzoate
CID 118111394
Tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate
CID 118111414
Tert-butyl 5-cyclopropyl-4-((4-((3,5-dichlorophenyl)thio)piperidin-1-yl)methyl)-2-fluorobenzoate
CID 118120691
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid
CID 118120713
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoic acid
CID 118120729
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid
CID 118120762
Tert-butyl 5-cyclopropyl-4-((4-((3,5-dichlorophenyl)sulfonyl)piperidin-1-yl)methyl)-2-fluorobenzoate
CID 118120817
Tert-butyl 3-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoate
CID 140288978
Tert-butyl 3-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate
CID 140289119
1-[5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorophenyl]ethanone
CID 144850063
Tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoate
CID 144850173

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate (CID 118120721) is tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(S(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is UODHGJKVFOSHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2FNO3S/c1-26(2,3)33-25(31)23-14-22(16-4-5-16)17(10-24(23)29)15-30-8-6-20(7-9-30)34(32)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)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate?
tert-butyl 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 526.50 g/mol, XLogP of 6.74, 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)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 118120721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).