ethyl 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

C28H30ClF3N4O3 — CID 67235781

About ethyl 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

ethyl 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 67235781) has the molecular formula C28H30ClF3N4O3 and a molecular weight of 563.02 g/mol. Its IUPAC name is ethyl 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: ethyl 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: 67235781
• Molecular Formula: C28H30ClF3N4O3
• Molecular Weight: 563.02 g/mol
• Exact Mass: 562.20
• IUPAC Name: ethyl 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: CCOC(=O)c1ccc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc(Cl)c(C(F)(F)F)c4)CC2)C3)nc1
• InChI: InChI=1S/C28H30ClF3N4O3/c1-2-39-27(38)20-4-8-25(33-14-20)36-21-5-6-22(36)16-34(15-21)17-26(37)35-11-9-18(10-12-35)19-3-7-24(29)23(13-19)28(30,31)32/h3-4,7-9,13-14,21-22H,2,5-6,10-12,15-17H2,1H3
• InChIKey: YEWOAXRFVDMACD-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.02
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 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 67235781) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)c1ccc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc(Cl)c(C(F)(F)F)c4)CC2)C3)nc1.

What is the InChIKey of ethyl 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 YEWOAXRFVDMACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N4O3/c1-2-39-27(38)20-4-8-25(33-14-20)36-21-5-6-22(36)16-34(15-21)17-26(37)35-11-9-18(10-12-35)19-3-7-24(29)23(13-19)28(30,31)32/h3-4,7-9,13-14,21-22H,2,5-6,10-12,15-17H2,1H3.

What are the key properties of ethyl 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?

ethyl 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 563.02 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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 67235781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).