3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile

C25H22F3N3O2 — CID 69109426

IUPAC3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile
SMILESN#Cc1cccc(CC(c2cccnc2-c2cccc(C(F)(F)F)c2)N2CCOC(O)C2)c1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)20-7-2-6-19(14-20)24-21(8-3-9-30-24)22(31-10-11-33-23(32)16-31)13-17-4-1-5-18(12-17)15-29/h1-9,12,14,22-23,32H,10-11,13,16H2
InChIKeyQCSOIGAQVDSIFG-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.57
Rot. Bonds5

About 3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile

3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile (PubChem CID 69109426) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile
PubChem CID69109426
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile
SMILESN#Cc1cccc(CC(c2cccnc2-c2cccc(C(F)(F)F)c2)N2CCOC(O)C2)c1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)20-7-2-6-19(14-20)24-21(8-3-9-30-24)22(31-10-11-33-23(32)16-31)13-17-4-1-5-18(12-17)15-29/h1-9,12,14,22-23,32H,10-11,13,16H2
InChIKeyQCSOIGAQVDSIFG-UHFFFAOYSA-N
XLogP4.57
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile
CID 56684754
2-[3-(trifluoromethyl)phenyl]pyridin-3-ol
CID 53218025
3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile
CID 23585410
3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile
CID 92759892
4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
CID 151311241
3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
CID 162805668
4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 115481025
3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
CID 160953977
1-(2-methyl-3-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 105123435
2-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyrazine;dihydrochloride
CID 68595238
3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile
CID 157158460
2-morpholin-4-yl-1-[(3S)-3-[3-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819232

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile?
The IUPAC name of 3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile (CID 69109426) is 3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile?
The canonical SMILES for 3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile is N#Cc1cccc(CC(c2cccnc2-c2cccc(C(F)(F)F)c2)N2CCOC(O)C2)c1.
What is the InChIKey of 3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile?
The InChIKey is QCSOIGAQVDSIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c26-25(27,28)20-7-2-6-19(14-20)24-21(8-3-9-30-24)22(31-10-11-33-23(32)16-31)13-17-4-1-5-18(12-17)15-29/h1-9,12,14,22-23,32H,10-11,13,16H2.
What are the key properties of 3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile?
3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile has a molecular weight of 453.46 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile is sourced from PubChem (CID 69109426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).