N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C34H35F3N6O4 — CID 67389986

About N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 67389986) has the molecular formula C34H35F3N6O4 and a molecular weight of 648.69 g/mol. Its IUPAC name is N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 67389986
• Molecular Formula: C34H35F3N6O4
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.27
• IUPAC Name: N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCCN(C(=O)C(O)c3ccccc3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C34H35F3N6O4/c35-34(36,37)30-29(47-33(40-30)43-18-14-24(15-19-43)23-8-3-1-4-9-23)31(45)39-26-12-13-27(38-22-26)41-16-7-17-42(21-20-41)32(46)28(44)25-10-5-2-6-11-25/h1-6,8-13,22,24,28,44H,7,14-21H2,(H,39,45)
• InChIKey: KIPWOANAABMJOS-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 115.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 67389986) is N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCCN(C(=O)C(O)c3ccccc3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.

What is the InChIKey of N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The InChIKey is KIPWOANAABMJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O4/c35-34(36,37)30-29(47-33(40-30)43-18-14-24(15-19-43)23-8-3-1-4-9-23)31(45)39-26-12-13-27(38-22-26)41-16-7-17-42(21-20-41)32(46)28(44)25-10-5-2-6-11-25/h1-6,8-13,22,24,28,44H,7,14-21H2,(H,39,45).

What are the key properties of N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 648.69 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-(2-hydroxy-2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 67389986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).