methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

C27H28ClF3N4O3 — CID 67233849

About methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (PubChem CID 67233849) has the molecular formula C27H28ClF3N4O3 and a molecular weight of 548.99 g/mol. Its IUPAC name is methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
• PubChem CID: 67233849
• Molecular Formula: C27H28ClF3N4O3
• Molecular Weight: 548.99 g/mol
• Exact Mass: 548.18
• IUPAC Name: methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc(Cl)c(C(F)(F)F)c4)CC2)C3)nc1
• InChI: InChI=1S/C27H28ClF3N4O3/c1-38-26(37)19-3-7-24(32-13-19)35-20-4-5-21(35)15-33(14-20)16-25(36)34-10-8-17(9-11-34)18-2-6-23(28)22(12-18)27(29,30)31/h2-3,6-8,12-13,20-21H,4-5,9-11,14-16H2,1H3
• InChIKey: ILYUODKUBSCHKV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.99
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (CID 67233849) is methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc(Cl)c(C(F)(F)F)c4)CC2)C3)nc1.

What is the InChIKey of methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

The InChIKey is ILYUODKUBSCHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O3/c1-38-26(37)19-3-7-24(32-13-19)35-20-4-5-21(35)15-33(14-20)16-25(36)34-10-8-17(9-11-34)18-2-6-23(28)22(12-18)27(29,30)31/h2-3,6-8,12-13,20-21H,4-5,9-11,14-16H2,1H3.

What are the key properties of methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate has a molecular weight of 548.99 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67233849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).