1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

C26H25ClF6N4O — CID 87076178

About 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 87076178) has the molecular formula C26H25ClF6N4O and a molecular weight of 558.95 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
• PubChem CID: 87076178
• Molecular Formula: C26H25ClF6N4O
• Molecular Weight: 558.95 g/mol
• Exact Mass: 558.16
• IUPAC Name: 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
• SMILES: O=C(CN1CC2CCC(C1)N2c1ccc(C(F)(F)F)nc1)N1CC=C(c2ccc(Cl)c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C26H25ClF6N4O/c27-22-5-1-17(11-21(22)25(28,29)30)16-7-9-36(10-8-16)24(38)15-35-13-19-2-3-20(14-35)37(19)18-4-6-23(34-12-18)26(31,32)33/h1,4-7,11-12,19-20H,2-3,8-10,13-15H2
• InChIKey: IEQOEKWSADUXCI-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 39.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.95
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (CID 87076178) is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

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

The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is O=C(CN1CC2CCC(C1)N2c1ccc(C(F)(F)F)nc1)N1CC=C(c2ccc(Cl)c(C(F)(F)F)c2)CC1.

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

The InChIKey is IEQOEKWSADUXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF6N4O/c27-22-5-1-17(11-21(22)25(28,29)30)16-7-9-36(10-8-16)24(38)15-35-13-19-2-3-20(14-35)37(19)18-4-6-23(34-12-18)26(31,32)33/h1,4-7,11-12,19-20H,2-3,8-10,13-15H2.

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

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 558.95 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 87076178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).