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

C22H22Cl2FNO3 — CID 152712132

IUPACcyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
SMILESO=C(OC1CC1)c1ccc(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)cc1F
InChIInChI=1S/C22H22Cl2FNO3/c23-15-2-6-21(19(24)12-15)28-17-7-9-26(10-8-17)13-14-1-5-18(20(25)11-14)22(27)29-16-3-4-16/h1-2,5-6,11-12,16-17H,3-4,7-10,13H2
InChIKeyZTVBZBPMNNFFNI-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.50
Rot. Bonds6

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

cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate (PubChem CID 152712132) has the molecular formula C22H22Cl2FNO3 and a molecular weight of 438.33 g/mol. Its IUPAC name is cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namecyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
PubChem CID152712132
Molecular FormulaC22H22Cl2FNO3
Molecular Weight438.33 g/mol
Exact Mass437.10
IUPAC Namecyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
SMILESO=C(OC1CC1)c1ccc(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)cc1F
InChIInChI=1S/C22H22Cl2FNO3/c23-15-2-6-21(19(24)12-15)28-17-7-9-26(10-8-17)13-14-1-5-18(20(25)11-14)22(27)29-16-3-4-16/h1-2,5-6,11-12,16-17H,3-4,7-10,13H2
InChIKeyZTVBZBPMNNFFNI-UHFFFAOYSA-N
XLogP5.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate
CID 151917127
tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
CID 118110666
[2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 25381931
methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749261
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-fluorobenzoate
CID 18919757
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919932
[4-chloro-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 25378744
3-fluoro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxybenzamide
CID 143718334
[4-[[4-(2,4-difluorophenoxy)piperidin-1-yl]methyl]phenyl]methanol
CID 110008205
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 169426454
2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065469

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate (CID 152712132) is cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate is O=C(OC1CC1)c1ccc(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)cc1F.
What is the InChIKey of cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is ZTVBZBPMNNFFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FNO3/c23-15-2-6-21(19(24)12-15)28-17-7-9-26(10-8-17)13-14-1-5-18(20(25)11-14)22(27)29-16-3-4-16/h1-2,5-6,11-12,16-17H,3-4,7-10,13H2.
What are the key properties of cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate?
cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 438.33 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 152712132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).