N-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide

C27H28F2N4O2 — CID 88575611

IUPACN-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide
SMILESC/C=C(/C=C/CN1CCCCC1)c1ccc(Nc2ncc(C(=O)Nc3c(F)cccc3F)o2)cc1
InChIInChI=1S/C27H28F2N4O2/c1-2-19(8-7-17-33-15-4-3-5-16-33)20-11-13-21(14-12-20)31-27-30-18-24(35-27)26(34)32-25-22(28)9-6-10-23(25)29/h2,6-14,18H,3-5,15-17H2,1H3,(H,30,31)(H,32,34)/b8-7+,19-2-
InChIKeyAMIQJEGNZJXYDK-PGTUFNBASA-N
MW478.54 g/mol
LogP6.39
Rot. Bonds8

About N-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide

N-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide (PubChem CID 88575611) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide
PubChem CID88575611
Molecular FormulaC27H28F2N4O2
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC NameN-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide
SMILESC/C=C(/C=C/CN1CCCCC1)c1ccc(Nc2ncc(C(=O)Nc3c(F)cccc3F)o2)cc1
InChIInChI=1S/C27H28F2N4O2/c1-2-19(8-7-17-33-15-4-3-5-16-33)20-11-13-21(14-12-20)31-27-30-18-24(35-27)26(34)32-25-22(28)9-6-10-23(25)29/h2,6-14,18H,3-5,15-17H2,1H3,(H,30,31)(H,32,34)/b8-7+,19-2-
InChIKeyAMIQJEGNZJXYDK-PGTUFNBASA-N
XLogP6.39
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide (CID 88575611) is N-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide is C/C=C(/C=C/CN1CCCCC1)c1ccc(Nc2ncc(C(=O)Nc3c(F)cccc3F)o2)cc1.
What is the InChIKey of N-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide?
The InChIKey is AMIQJEGNZJXYDK-PGTUFNBASA-N. The full InChI is InChI=1S/C27H28F2N4O2/c1-2-19(8-7-17-33-15-4-3-5-16-33)20-11-13-21(14-12-20)31-27-30-18-24(35-27)26(34)32-25-22(28)9-6-10-23(25)29/h2,6-14,18H,3-5,15-17H2,1H3,(H,30,31)(H,32,34)/b8-7+,19-2-.
What are the key properties of N-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide?
N-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide has a molecular weight of 478.54 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-[4-[(2Z,4E)-6-piperidin-1-ylhexa-2,4-dien-3-yl]anilino]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 88575611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).