2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone

C24H24ClF3N4O — CID 90883189

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
SMILESO=C(CN1CC=C(c2ccc(Cl)c(C(F)(F)F)c2)CC1)N1CC2CC1CN2c1ccccn1
InChIInChI=1S/C24H24ClF3N4O/c25-21-5-4-17(11-20(21)24(26,27)28)16-6-9-30(10-7-16)15-23(33)32-14-18-12-19(32)13-31(18)22-3-1-2-8-29-22/h1-6,8,11,18-19H,7,9-10,12-15H2
InChIKeyIGXYNYSHZCVTEJ-UHFFFAOYSA-N
MW476.93 g/mol
LogP4.33
Rot. Bonds4

About 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone

2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone (PubChem CID 90883189) has the molecular formula C24H24ClF3N4O and a molecular weight of 476.93 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
PubChem CID90883189
Molecular FormulaC24H24ClF3N4O
Molecular Weight476.93 g/mol
Exact Mass476.16
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
SMILESO=C(CN1CC=C(c2ccc(Cl)c(C(F)(F)F)c2)CC1)N1CC2CC1CN2c1ccccn1
InChIInChI=1S/C24H24ClF3N4O/c25-21-5-4-17(11-20(21)24(26,27)28)16-6-9-30(10-7-16)15-23(33)32-14-18-12-19(32)13-31(18)22-3-1-2-8-29-22/h1-6,8,11,18-19H,7,9-10,12-15H2
InChIKeyIGXYNYSHZCVTEJ-UHFFFAOYSA-N
XLogP4.33
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone (CID 90883189) is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone is O=C(CN1CC=C(c2ccc(Cl)c(C(F)(F)F)c2)CC1)N1CC2CC1CN2c1ccccn1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?
The InChIKey is IGXYNYSHZCVTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O/c25-21-5-4-17(11-20(21)24(26,27)28)16-6-9-30(10-7-16)15-23(33)32-14-18-12-19(32)13-31(18)22-3-1-2-8-29-22/h1-6,8,11,18-19H,7,9-10,12-15H2.
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone has a molecular weight of 476.93 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone is sourced from PubChem (CID 90883189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).