(2-chlorophenyl)methyl 4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

C30H33ClF3N5O4 — CID 58429084

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

(2-chlorophenyl)methyl 4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 58429084) has the molecular formula C30H33ClF3N5O4 and a molecular weight of 620.07 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl 4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 58429084
• Molecular Formula: C30H33ClF3N5O4
• Molecular Weight: 620.07 g/mol
• Exact Mass: 619.22
• IUPAC Name: (2-chlorophenyl)methyl 4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCCN(C(=O)OCc5ccccc5Cl)CC4)nc3)o2)C1
• InChI: InChI=1S/C30H33ClF3N5O4/c1-20-6-4-11-39(18-20)28-36-27(30(32,33)34)26(43-28)24(40)16-21-9-10-25(35-17-21)37-12-5-13-38(15-14-37)29(41)42-19-22-7-2-3-8-23(22)31/h2-3,7-10,17,20H,4-6,11-16,18-19H2,1H3
• InChIKey: UQKJALMKQHKAHB-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.07
LogP ≤ 5	6.25
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-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of (2-chlorophenyl)methyl 4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 58429084) is (2-chlorophenyl)methyl 4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

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

The canonical SMILES for (2-chlorophenyl)methyl 4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCCN(C(=O)OCc5ccccc5Cl)CC4)nc3)o2)C1.

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

The InChIKey is UQKJALMKQHKAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N5O4/c1-20-6-4-11-39(18-20)28-36-27(30(32,33)34)26(43-28)24(40)16-21-9-10-25(35-17-21)37-12-5-13-38(15-14-37)29(41)42-19-22-7-2-3-8-23(22)31/h2-3,7-10,17,20H,4-6,11-16,18-19H2,1H3.

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

(2-chlorophenyl)methyl 4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 620.07 g/mol, XLogP of 6.25, 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-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 58429084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).