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

C27H32Cl2FNO3 — CID 118111414

IUPACtert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(OCc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C27H32Cl2FNO3/c1-27(2,3)34-26(32)24-14-23(18-4-5-18)19(12-25(24)30)15-31-8-6-22(7-9-31)33-16-17-10-20(28)13-21(29)11-17/h10-14,18,22H,4-9,15-16H2,1-3H3
InChIKeyFMYPYUZTAKJJOZ-UHFFFAOYSA-N
MW508.46 g/mol
LogP7.15
Rot. Bonds7

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

tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate (PubChem CID 118111414) has the molecular formula C27H32Cl2FNO3 and a molecular weight of 508.46 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate
PubChem CID118111414
Molecular FormulaC27H32Cl2FNO3
Molecular Weight508.46 g/mol
Exact Mass507.17
IUPAC Nametert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(OCc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C27H32Cl2FNO3/c1-27(2,3)34-26(32)24-14-23(18-4-5-18)19(12-25(24)30)15-31-8-6-22(7-9-31)33-16-17-10-20(28)13-21(29)11-17/h10-14,18,22H,4-9,15-16H2,1-3H3
InChIKeyFMYPYUZTAKJJOZ-UHFFFAOYSA-N
XLogP7.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.46
LogP ≤ 57.15
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)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate (CID 118111414) is tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(OCc3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is FMYPYUZTAKJJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2FNO3/c1-27(2,3)34-26(32)24-14-23(18-4-5-18)19(12-25(24)30)15-31-8-6-22(7-9-31)33-16-17-10-20(28)13-21(29)11-17/h10-14,18,22H,4-9,15-16H2,1-3H3.
What are the key properties of tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate?
tert-butyl 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 508.46 g/mol, XLogP of 7.15, 7 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)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 118111414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).