2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide

C25H25F2N5O3 — CID 59587374

IUPAC2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide
SMILESCN1C2CCC1CC(NC(=O)c1ccc(Nc3oc(-c4c(F)cccc4F)nc3C(N)=O)cc1)C2
InChIInChI=1S/C25H25F2N5O3/c1-32-16-9-10-17(32)12-15(11-16)29-23(34)13-5-7-14(8-6-13)30-25-21(22(28)33)31-24(35-25)20-18(26)3-2-4-19(20)27/h2-8,15-17,30H,9-12H2,1H3,(H2,28,33)(H,29,34)
InChIKeyKPPXDDGAUZBLNS-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.82
Rot. Bonds6

About 2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide

2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide (PubChem CID 59587374) has the molecular formula C25H25F2N5O3 and a molecular weight of 481.50 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide
PubChem CID59587374
Molecular FormulaC25H25F2N5O3
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC Name2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide
SMILESCN1C2CCC1CC(NC(=O)c1ccc(Nc3oc(-c4c(F)cccc4F)nc3C(N)=O)cc1)C2
InChIInChI=1S/C25H25F2N5O3/c1-32-16-9-10-17(32)12-15(11-16)29-23(34)13-5-7-14(8-6-13)30-25-21(22(28)33)31-24(35-25)20-18(26)3-2-4-19(20)27/h2-8,15-17,30H,9-12H2,1H3,(H2,28,33)(H,29,34)
InChIKeyKPPXDDGAUZBLNS-UHFFFAOYSA-N
XLogP3.82
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide (CID 59587374) is 2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide is CN1C2CCC1CC(NC(=O)c1ccc(Nc3oc(-c4c(F)cccc4F)nc3C(N)=O)cc1)C2.
What is the InChIKey of 2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide?
The InChIKey is KPPXDDGAUZBLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3/c1-32-16-9-10-17(32)12-15(11-16)29-23(34)13-5-7-14(8-6-13)30-25-21(22(28)33)31-24(35-25)20-18(26)3-2-4-19(20)27/h2-8,15-17,30H,9-12H2,1H3,(H2,28,33)(H,29,34).
What are the key properties of 2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide?
2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 59587374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).