tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate

C21H25ClFN3O2 — CID 56669167

IUPACtert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H25ClFN3O2/c1-21(2,3)28-20(27)26-11-9-25(10-12-26)19(15-5-4-8-24-14-15)17-7-6-16(22)13-18(17)23/h4-8,13-14,19H,9-12H2,1-3H3
InChIKeyHDEFXTSJRHDXCG-UHFFFAOYSA-N
MW405.90 g/mol
LogP4.52
Rot. Bonds3

About tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate

tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (PubChem CID 56669167) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
PubChem CID56669167
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC Nametert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H25ClFN3O2/c1-21(2,3)28-20(27)26-11-9-25(10-12-26)19(15-5-4-8-24-14-15)17-7-6-16(22)13-18(17)23/h4-8,13-14,19H,9-12H2,1-3H3
InChIKeyHDEFXTSJRHDXCG-UHFFFAOYSA-N
XLogP4.52
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Loratadine
CID 3957
Sch 40338
CID 9950564
N-(4-chlorobenzyl)-2,2-dimethyl-N-(3-pyridinylmethyl)propanamide
CID 2726744
1-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]ethanone
CID 44343924
Ethyl 4-[13-chloro-7-(difluoromethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
CID 156010880
Loratadine impurity I
CID 22621944
Isoloratadine
CID 59047051
2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinyl)ethyl]acetamide
CID 16190519
(R)-3-((6-(3-chloro-4-fluorophenyl)pyridin-3-yl)methyl)-5-methyloxazolidin-2-one
CID 44591795
Tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
CID 56658809
1-[4-[(4-Chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone
CID 56658927
1-[(4-Chlorophenyl)-pyridin-3-ylmethyl]-4-phenylpiperazine
CID 56661988

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (CID 56669167) is tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The InChIKey is HDEFXTSJRHDXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O2/c1-21(2,3)28-20(27)26-11-9-25(10-12-26)19(15-5-4-8-24-14-15)17-7-6-16(22)13-18(17)23/h4-8,13-14,19H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate has a molecular weight of 405.90 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 56669167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).