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

C22H25FN4O2 — CID 56665588

IUPACtert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2cccnc2)c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)27-11-9-26(10-12-27)20(17-5-4-8-25-15-17)18-7-6-16(14-24)13-19(18)23/h4-8,13,15,20H,9-12H2,1-3H3
InChIKeyDWFPPYYQILRMMN-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.73
Rot. Bonds3

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

tert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (PubChem CID 56665588) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is tert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
PubChem CID56665588
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Nametert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2cccnc2)c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)27-11-9-26(10-12-27)20(17-5-4-8-25-15-17)18-7-6-16(14-24)13-19(18)23/h4-8,13,15,20H,9-12H2,1-3H3
InChIKeyDWFPPYYQILRMMN-UHFFFAOYSA-N
XLogP3.73
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (CID 56665588) is tert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(c2cccnc2)c2ccc(C#N)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The InChIKey is DWFPPYYQILRMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)27-11-9-26(10-12-27)20(17-5-4-8-25-15-17)18-7-6-16(14-24)13-19(18)23/h4-8,13,15,20H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 56665588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).