tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate

C26H30Cl2FNO3 — CID 118110666

IUPACtert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)cc1F
InChIInChI=1S/C26H30Cl2FNO3/c1-26(2,3)33-25(31)21-14-20(16-4-5-16)17(12-23(21)29)15-30-10-8-19(9-11-30)32-24-7-6-18(27)13-22(24)28/h6-7,12-14,16,19H,4-5,8-11,15H2,1-3H3
InChIKeyINQXHAIGKFIAKA-UHFFFAOYSA-N
MW494.43 g/mol
LogP7.01
Rot. Bonds6

About tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate

tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate (PubChem CID 118110666) has the molecular formula C26H30Cl2FNO3 and a molecular weight of 494.43 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
PubChem CID118110666
Molecular FormulaC26H30Cl2FNO3
Molecular Weight494.43 g/mol
Exact Mass493.16
IUPAC Nametert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)cc1F
InChIInChI=1S/C26H30Cl2FNO3/c1-26(2,3)33-25(31)21-14-20(16-4-5-16)17(12-23(21)29)15-30-10-8-19(9-11-30)32-24-7-6-18(27)13-22(24)28/h6-7,12-14,16,19H,4-5,8-11,15H2,1-3H3
InChIKeyINQXHAIGKFIAKA-UHFFFAOYSA-N
XLogP7.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 57.01
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-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate (CID 118110666) is tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)cc1F.
What is the InChIKey of tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is INQXHAIGKFIAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2FNO3/c1-26(2,3)33-25(31)21-14-20(16-4-5-16)17(12-23(21)29)15-30-10-8-19(9-11-30)32-24-7-6-18(27)13-22(24)28/h6-7,12-14,16,19H,4-5,8-11,15H2,1-3H3.
What are the key properties of tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate?
tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 494.43 g/mol, XLogP of 7.01, 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-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 118110666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).