(2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

C35H35ClF3N5O4 — CID 58428919

About (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

(2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 58428919) has the molecular formula C35H35ClF3N5O4 and a molecular weight of 682.14 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 58428919
• Molecular Formula: C35H35ClF3N5O4
• Molecular Weight: 682.14 g/mol
• Exact Mass: 681.23
• IUPAC Name: (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
• SMILES: O=C(Cc1ccc(N2CCCN(C(=O)OCc3ccccc3Cl)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C35H35ClF3N5O4/c36-28-10-5-4-9-27(28)23-47-34(46)44-16-6-15-42(19-20-44)30-12-11-24(22-40-30)21-29(45)31-32(35(37,38)39)41-33(48-31)43-17-13-26(14-18-43)25-7-2-1-3-8-25/h1-5,7-12,22,26H,6,13-21,23H2
• InChIKey: WRSKSBBJNALUHZ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.14
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 58428919) is (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is O=C(Cc1ccc(N2CCCN(C(=O)OCc3ccccc3Cl)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.

What is the InChIKey of (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

The InChIKey is WRSKSBBJNALUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClF3N5O4/c36-28-10-5-4-9-27(28)23-47-34(46)44-16-6-15-42(19-20-44)30-12-11-24(22-40-30)21-29(45)31-32(35(37,38)39)41-33(48-31)43-17-13-26(14-18-43)25-7-2-1-3-8-25/h1-5,7-12,22,26H,6,13-21,23H2.

What are the key properties of (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

(2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 682.14 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 58428919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).