tert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate

C22H33ClFN3O2 — CID 135387897

IUPACtert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCc2ccc(Cl)c(N3CCC(F)CC3)c2)CC1
InChIInChI=1S/C22H33ClFN3O2/c1-22(2,3)29-21(28)27-14-12-25(13-15-27)9-6-17-4-5-19(23)20(16-17)26-10-7-18(24)8-11-26/h4-5,16,18H,6-15H2,1-3H3
InChIKeyHOPOFXKBHSGQBK-UHFFFAOYSA-N
MW425.98 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 135387897) has the molecular formula C22H33ClFN3O2 and a molecular weight of 425.98 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate
PubChem CID135387897
Molecular FormulaC22H33ClFN3O2
Molecular Weight425.98 g/mol
Exact Mass425.22
IUPAC Nametert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCc2ccc(Cl)c(N3CCC(F)CC3)c2)CC1
InChIInChI=1S/C22H33ClFN3O2/c1-22(2,3)29-21(28)27-14-12-25(13-15-27)9-6-17-4-5-19(23)20(16-17)26-10-7-18(24)8-11-26/h4-5,16,18H,6-15H2,1-3H3
InChIKeyHOPOFXKBHSGQBK-UHFFFAOYSA-N
XLogP4.37
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate (CID 135387897) is tert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCc2ccc(Cl)c(N3CCC(F)CC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is HOPOFXKBHSGQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClFN3O2/c1-22(2,3)29-21(28)27-14-12-25(13-15-27)9-6-17-4-5-19(23)20(16-17)26-10-7-18(24)8-11-26/h4-5,16,18H,6-15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 425.98 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 135387897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).