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

C26H31Cl2FN2O2 — CID 118111061

IUPACtert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C26H31Cl2FN2O2/c1-26(2,3)33-25(32)23-14-22(18-4-5-18)19(12-24(23)29)16-31-8-6-30(7-9-31)15-17-10-20(27)13-21(28)11-17/h10-14,18H,4-9,15-16H2,1-3H3
InChIKeyWROIDBBIQBDFOR-UHFFFAOYSA-N
MW493.45 g/mol
LogP6.28
Rot. Bonds6

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

tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate (PubChem CID 118111061) has the molecular formula C26H31Cl2FN2O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate
PubChem CID118111061
Molecular FormulaC26H31Cl2FN2O2
Molecular Weight493.45 g/mol
Exact Mass492.17
IUPAC Nametert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C26H31Cl2FN2O2/c1-26(2,3)33-25(32)23-14-22(18-4-5-18)19(12-24(23)29)16-31-8-6-30(7-9-31)15-17-10-20(27)13-21(28)11-17/h10-14,18H,4-9,15-16H2,1-3H3
InChIKeyWROIDBBIQBDFOR-UHFFFAOYSA-N
XLogP6.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 56.28
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)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate (CID 118111061) is tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is WROIDBBIQBDFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2FN2O2/c1-26(2,3)33-25(32)23-14-22(18-4-5-18)19(12-24(23)29)16-31-8-6-30(7-9-31)15-17-10-20(27)13-21(28)11-17/h10-14,18H,4-9,15-16H2,1-3H3.
What are the key properties of tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate?
tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 493.45 g/mol, XLogP of 6.28, 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)methyl]piperazin-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 118111061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).