N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C29H24F3N5O6 — CID 46212344

About N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212344) has the molecular formula C29H24F3N5O6 and a molecular weight of 595.53 g/mol. Its IUPAC name is N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 46212344
• Molecular Formula: C29H24F3N5O6
• Molecular Weight: 595.53 g/mol
• Exact Mass: 595.17
• IUPAC Name: N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)C(O)c3ccc4c(c3)OCO4)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
• InChI: InChI=1S/C29H24F3N5O6/c30-29(31,32)25-24(43-27(35-25)17-4-2-1-3-5-17)26(39)34-19-7-9-22(33-15-19)36-10-12-37(13-11-36)28(40)23(38)18-6-8-20-21(14-18)42-16-41-20/h1-9,14-15,23,38H,10-13,16H2,(H,34,39)
• InChIKey: YFADZZYXWMJXHB-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 130.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.53
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212344) is N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)C(O)c3ccc4c(c3)OCO4)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.

What is the InChIKey of N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The InChIKey is YFADZZYXWMJXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O6/c30-29(31,32)25-24(43-27(35-25)17-4-2-1-3-5-17)26(39)34-19-7-9-22(33-15-19)36-10-12-37(13-11-36)28(40)23(38)18-6-8-20-21(14-18)42-16-41-20/h1-9,14-15,23,38H,10-13,16H2,(H,34,39).

What are the key properties of N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 595.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).