tert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate

C24H25F2N5O4 — CID 46206217

IUPACtert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3oc(-c4c(F)cccc4F)nc3C(N)=O)cn2)CC1
InChIInChI=1S/C24H25F2N5O4/c1-24(2,3)35-23(33)31-11-9-30(10-12-31)17-8-7-14(13-28-17)20-19(21(27)32)29-22(34-20)18-15(25)5-4-6-16(18)26/h4-8,13H,9-12H2,1-3H3,(H2,27,32)
InChIKeyMPNCXSMFFATGKN-UHFFFAOYSA-N
MW485.49 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 46206217) has the molecular formula C24H25F2N5O4 and a molecular weight of 485.49 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID46206217
Molecular FormulaC24H25F2N5O4
Molecular Weight485.49 g/mol
Exact Mass485.19
IUPAC Nametert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3oc(-c4c(F)cccc4F)nc3C(N)=O)cn2)CC1
InChIInChI=1S/C24H25F2N5O4/c1-24(2,3)35-23(33)31-11-9-30(10-12-31)17-8-7-14(13-28-17)20-19(21(27)32)29-22(34-20)18-15(25)5-4-6-16(18)26/h4-8,13H,9-12H2,1-3H3,(H2,27,32)
InChIKeyMPNCXSMFFATGKN-UHFFFAOYSA-N
XLogP3.84
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 46206217) is tert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3oc(-c4c(F)cccc4F)nc3C(N)=O)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is MPNCXSMFFATGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O4/c1-24(2,3)35-23(33)31-11-9-30(10-12-31)17-8-7-14(13-28-17)20-19(21(27)32)29-22(34-20)18-15(25)5-4-6-16(18)26/h4-8,13H,9-12H2,1-3H3,(H2,27,32).
What are the key properties of tert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 485.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-carbamoyl-2-(2,6-difluorophenyl)-1,3-oxazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 46206217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).