3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile

C27H21F3N4 — CID 66961976

IUPAC3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile
SMILESN#Cc1cccc(C(NCc2cccc(C(F)(F)F)c2)C(c2cccnc2)c2cccnc2)c1
InChIInChI=1S/C27H21F3N4/c28-27(29,30)24-10-2-6-20(14-24)16-34-26(21-7-1-5-19(13-21)15-31)25(22-8-3-11-32-17-22)23-9-4-12-33-18-23/h1-14,17-18,25-26,34H,16H2
InChIKeyBHUIYQCKBFUTFF-UHFFFAOYSA-N
MW458.49 g/mol
LogP6.03
Rot. Bonds7

About 3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile

3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile (PubChem CID 66961976) has the molecular formula C27H21F3N4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile
PubChem CID66961976
Molecular FormulaC27H21F3N4
Molecular Weight458.49 g/mol
Exact Mass458.17
IUPAC Name3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile
SMILESN#Cc1cccc(C(NCc2cccc(C(F)(F)F)c2)C(c2cccnc2)c2cccnc2)c1
InChIInChI=1S/C27H21F3N4/c28-27(29,30)24-10-2-6-20(14-24)16-34-26(21-7-1-5-19(13-21)15-31)25(22-8-3-11-32-17-22)23-9-4-12-33-18-23/h1-14,17-18,25-26,34H,16H2
InChIKeyBHUIYQCKBFUTFF-UHFFFAOYSA-N
XLogP6.03
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile?
The IUPAC name of 3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile (CID 66961976) is 3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile.
What is the SMILES notation for 3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile?
The canonical SMILES for 3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile is N#Cc1cccc(C(NCc2cccc(C(F)(F)F)c2)C(c2cccnc2)c2cccnc2)c1.
What is the InChIKey of 3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile?
The InChIKey is BHUIYQCKBFUTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4/c28-27(29,30)24-10-2-6-20(14-24)16-34-26(21-7-1-5-19(13-21)15-31)25(22-8-3-11-32-17-22)23-9-4-12-33-18-23/h1-14,17-18,25-26,34H,16H2.
What are the key properties of 3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile?
3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile has a molecular weight of 458.49 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile is sourced from PubChem (CID 66961976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).