N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C29H24F4N6O3 — CID 46212709

About N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212709) has the molecular formula C29H24F4N6O3 and a molecular weight of 580.54 g/mol. Its IUPAC name is N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 46212709
• Molecular Formula: C29H24F4N6O3
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.18
• IUPAC Name: N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(/C=C/c2ccccc2)nc1C(F)(F)F
• InChI: InChI=1S/C29H24F4N6O3/c30-21-8-4-5-9-22(21)36-28(41)39-16-14-38(15-17-39)23-12-11-20(18-34-23)35-27(40)25-26(29(31,32)33)37-24(42-25)13-10-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,35,40)(H,36,41)/b13-10+
• InChIKey: ASGFGJJBXQMYKJ-JLHYYAGUSA-N
• XLogP: 6.00
• TPSA: 103.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212709) is N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(/C=C/c2ccccc2)nc1C(F)(F)F.

What is the InChIKey of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The InChIKey is ASGFGJJBXQMYKJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C29H24F4N6O3/c30-21-8-4-5-9-22(21)36-28(41)39-16-14-38(15-17-39)23-12-11-20(18-34-23)35-27(40)25-26(29(31,32)33)37-24(42-25)13-10-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,35,40)(H,36,41)/b13-10+.

What are the key properties of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 580.54 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).