3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine

C25H21F3N4O — CID 16663116

IUPAC3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine
SMILESCOc1ccc(Nc2ncccc2CC(c2cccnc2)c2cccnc2)cc1C(F)(F)F
InChIInChI=1S/C25H21F3N4O/c1-33-23-9-8-20(14-22(23)25(26,27)28)32-24-17(5-4-12-31-24)13-21(18-6-2-10-29-15-18)19-7-3-11-30-16-19/h2-12,14-16,21H,13H2,1H3,(H,31,32)
InChIKeyDFULXBUVGBMIOS-UHFFFAOYSA-N
MW450.46 g/mol
LogP6.02
Rot. Bonds7

About 3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine

3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine (PubChem CID 16663116) has the molecular formula C25H21F3N4O and a molecular weight of 450.46 g/mol. Its IUPAC name is 3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine
PubChem CID16663116
Molecular FormulaC25H21F3N4O
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine
SMILESCOc1ccc(Nc2ncccc2CC(c2cccnc2)c2cccnc2)cc1C(F)(F)F
InChIInChI=1S/C25H21F3N4O/c1-33-23-9-8-20(14-22(23)25(26,27)28)32-24-17(5-4-12-31-24)13-21(18-6-2-10-29-15-18)19-7-3-11-30-16-19/h2-12,14-16,21H,13H2,1H3,(H,31,32)
InChIKeyDFULXBUVGBMIOS-UHFFFAOYSA-N
XLogP6.02
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine?
The IUPAC name of 3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine (CID 16663116) is 3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine.
What is the SMILES notation for 3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine?
The canonical SMILES for 3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine is COc1ccc(Nc2ncccc2CC(c2cccnc2)c2cccnc2)cc1C(F)(F)F.
What is the InChIKey of 3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine?
The InChIKey is DFULXBUVGBMIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O/c1-33-23-9-8-20(14-22(23)25(26,27)28)32-24-17(5-4-12-31-24)13-21(18-6-2-10-29-15-18)19-7-3-11-30-16-19/h2-12,14-16,21H,13H2,1H3,(H,31,32).
What are the key properties of 3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine?
3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine has a molecular weight of 450.46 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 16663116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).