tert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate

C27H29FN4O4 — CID 66806378

IUPACtert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1
InChIInChI=1S/C27H29FN4O4/c1-27(2,3)36-26(34)32-14-12-31(13-15-32)20-16-23(30-24(17-20)25(29)33)18-4-8-21(9-5-18)35-22-10-6-19(28)7-11-22/h4-11,16-17H,12-15H2,1-3H3,(H2,29,33)
InChIKeyAZSTZTVXOMUBNM-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 66806378) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is tert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID66806378
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Nametert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1
InChIInChI=1S/C27H29FN4O4/c1-27(2,3)36-26(34)32-14-12-31(13-15-32)20-16-23(30-24(17-20)25(29)33)18-4-8-21(9-5-18)35-22-10-6-19(28)7-11-22/h4-11,16-17H,12-15H2,1-3H3,(H2,29,33)
InChIKeyAZSTZTVXOMUBNM-UHFFFAOYSA-N
XLogP4.84
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate (CID 66806378) is tert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is AZSTZTVXOMUBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-27(2,3)36-26(34)32-14-12-31(13-15-32)20-16-23(30-24(17-20)25(29)33)18-4-8-21(9-5-18)35-22-10-6-19(28)7-11-22/h4-11,16-17H,12-15H2,1-3H3,(H2,29,33).
What are the key properties of tert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 66806378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).