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

C29H31ClF3N5O4 — CID 58428936

About (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-piperidin-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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 58428936) has the molecular formula C29H31ClF3N5O4 and a molecular weight of 606.05 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-piperidin-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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 58428936
• Molecular Formula: C29H31ClF3N5O4
• Molecular Weight: 606.05 g/mol
• Exact Mass: 605.20
• IUPAC Name: (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-piperidin-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(N2CCCCC2)nc1C(F)(F)F
• InChI: InChI=1S/C29H31ClF3N5O4/c30-22-8-3-2-7-21(22)19-41-28(40)38-14-6-13-36(15-16-38)24-10-9-20(18-34-24)17-23(39)25-26(29(31,32)33)35-27(42-25)37-11-4-1-5-12-37/h2-3,7-10,18H,1,4-6,11-17,19H2
• InChIKey: WEOMIBXCQRIWKJ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.05
LogP ≤ 5	6.01
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-piperidin-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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 58428936) is (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-piperidin-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-piperidin-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-piperidin-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(N2CCCCC2)nc1C(F)(F)F.

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

The InChIKey is WEOMIBXCQRIWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N5O4/c30-22-8-3-2-7-21(22)19-41-28(40)38-14-6-13-36(15-16-38)24-10-9-20(18-34-24)17-23(39)25-26(29(31,32)33)35-27(42-25)37-11-4-1-5-12-37/h2-3,7-10,18H,1,4-6,11-17,19H2.

What are the key properties of (2-chlorophenyl)methyl 4-[5-[2-oxo-2-[2-piperidin-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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 606.05 g/mol, XLogP of 6.01, 7 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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 58428936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).