3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile

C22H19F3N4O — CID 56775898

IUPAC3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCOC[C@H]2c2ncc(-c3ccc(C(F)(F)F)cc3)[nH]2)c1
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)18-6-4-17(5-7-18)19-12-27-21(28-19)20-14-30-9-8-29(20)13-16-3-1-2-15(10-16)11-26/h1-7,10,12,20H,8-9,13-14H2,(H,27,28)/t20-/m0/s1
InChIKeyPZXROHJVPXRJSY-FQEVSTJZSA-N
MW412.42 g/mol
LogP4.54
Rot. Bonds4

About 3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile

3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile (PubChem CID 56775898) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile
PubChem CID56775898
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCOC[C@H]2c2ncc(-c3ccc(C(F)(F)F)cc3)[nH]2)c1
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)18-6-4-17(5-7-18)19-12-27-21(28-19)20-14-30-9-8-29(20)13-16-3-1-2-15(10-16)11-26/h1-7,10,12,20H,8-9,13-14H2,(H,27,28)/t20-/m0/s1
InChIKeyPZXROHJVPXRJSY-FQEVSTJZSA-N
XLogP4.54
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile (CID 56775898) is 3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCOC[C@H]2c2ncc(-c3ccc(C(F)(F)F)cc3)[nH]2)c1.
What is the InChIKey of 3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile?
The InChIKey is PZXROHJVPXRJSY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19F3N4O/c23-22(24,25)18-6-4-17(5-7-18)19-12-27-21(28-19)20-14-30-9-8-29(20)13-16-3-1-2-15(10-16)11-26/h1-7,10,12,20H,8-9,13-14H2,(H,27,28)/t20-/m0/s1.
What are the key properties of 3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile?
3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile has a molecular weight of 412.42 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 56775898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).