2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C35H34Cl2F3N5O3 — CID 58429185

About 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58429185) has the molecular formula C35H34Cl2F3N5O3 and a molecular weight of 700.59 g/mol. Its IUPAC name is 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58429185
• Molecular Formula: C35H34Cl2F3N5O3
• Molecular Weight: 700.59 g/mol
• Exact Mass: 699.20
• IUPAC Name: 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: O=C(Cc1ccc(N2CCCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C35H34Cl2F3N5O3/c36-27-8-4-9-28(37)26(27)21-31(47)44-15-5-14-43(18-19-44)30-11-10-23(22-41-30)20-29(46)32-33(35(38,39)40)42-34(48-32)45-16-12-25(13-17-45)24-6-2-1-3-7-24/h1-4,6-11,22,25H,5,12-21H2
• InChIKey: HKACXZVCUSOZQQ-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.59
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The IUPAC name of 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58429185) is 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

What is the SMILES notation for 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The canonical SMILES for 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.

What is the InChIKey of 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The InChIKey is HKACXZVCUSOZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2F3N5O3/c36-27-8-4-9-28(37)26(27)21-31(47)44-15-5-14-43(18-19-44)30-11-10-23(22-41-30)20-29(46)32-33(35(38,39)40)42-34(48-32)45-16-12-25(13-17-45)24-6-2-1-3-7-24/h1-4,6-11,22,25H,5,12-21H2.

What are the key properties of 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 700.59 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58429185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).