tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate

C22H27ClFN3O3 — CID 155090363

IUPACtert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccn(CCc3ccc(Cl)cc3F)c2=O)CC1
InChIInChI=1S/C22H27ClFN3O3/c1-22(2,3)30-21(29)27-13-11-25(12-14-27)19-5-4-9-26(20(19)28)10-8-16-6-7-17(23)15-18(16)24/h4-7,9,15H,8,10-14H2,1-3H3
InChIKeyNWPNUXGRKLKYBF-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 155090363) has the molecular formula C22H27ClFN3O3 and a molecular weight of 435.93 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate
PubChem CID155090363
Molecular FormulaC22H27ClFN3O3
Molecular Weight435.93 g/mol
Exact Mass435.17
IUPAC Nametert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccn(CCc3ccc(Cl)cc3F)c2=O)CC1
InChIInChI=1S/C22H27ClFN3O3/c1-22(2,3)30-21(29)27-13-11-25(12-14-27)19-5-4-9-26(20(19)28)10-8-16-6-7-17(23)15-18(16)24/h4-7,9,15H,8,10-14H2,1-3H3
InChIKeyNWPNUXGRKLKYBF-UHFFFAOYSA-N
XLogP3.94
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]piperazine-1-carboxylate
CID 178099214
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-[5-fluoro-2-(2-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 67593617
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-(1-ethyl-4-fluoro-2-oxo-3-pyridinyl)piperazine-1-carboxylate
CID 178099488
tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate
CID 167388812
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
2-(4-chloro-2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 100751498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate (CID 155090363) is tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccn(CCc3ccc(Cl)cc3F)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NWPNUXGRKLKYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O3/c1-22(2,3)30-21(29)27-13-11-25(12-14-27)19-5-4-9-26(20(19)28)10-8-16-6-7-17(23)15-18(16)24/h4-7,9,15H,8,10-14H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 435.93 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 155090363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).