4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile

C27H23F3N4 — CID 167429716

IUPAC4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)cn1Cc1cc(C#N)ccc1-c1ccc(CCN)cc1
InChIInChI=1S/C27H23F3N4/c1-18-33-26(22-7-9-24(10-8-22)27(28,29)30)17-34(18)16-23-14-20(15-32)4-11-25(23)21-5-2-19(3-6-21)12-13-31/h2-11,14,17H,12-13,16,31H2,1H3
InChIKeyKDTNUHKIJMWXRQ-UHFFFAOYSA-N
MW460.50 g/mol
LogP5.97
Rot. Bonds6

About 4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile

4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 167429716) has the molecular formula C27H23F3N4 and a molecular weight of 460.50 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID167429716
Molecular FormulaC27H23F3N4
Molecular Weight460.50 g/mol
Exact Mass460.19
IUPAC Name4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)cn1Cc1cc(C#N)ccc1-c1ccc(CCN)cc1
InChIInChI=1S/C27H23F3N4/c1-18-33-26(22-7-9-24(10-8-22)27(28,29)30)17-34(18)16-23-14-20(15-32)4-11-25(23)21-5-2-19(3-6-21)12-13-31/h2-11,14,17H,12-13,16,31H2,1H3
InChIKeyKDTNUHKIJMWXRQ-UHFFFAOYSA-N
XLogP5.97
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile
CID 167429610
4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile
CID 167429715
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 167429340
4-[6-(2-aminoethyl)-3-pyridinyl]-3-[(4-phenylimidazol-1-yl)methyl]benzonitrile
CID 167429145
4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429583
4-[4-(2-aminoethyl)phenyl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429673
4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
CID 167429687
4-[4-(2-aminoethyl)phenyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167428922
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155447531
4-(1,2-dimethylimidazol-4-yl)benzonitrile
CID 59597714
4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile
CID 121277703
4-[4-(2-aminoethyl)phenyl]-3-[2-methyl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxybenzonitrile
CID 167429648

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile (CID 167429716) is 4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile is Cc1nc(-c2ccc(C(F)(F)F)cc2)cn1Cc1cc(C#N)ccc1-c1ccc(CCN)cc1.
What is the InChIKey of 4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is KDTNUHKIJMWXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4/c1-18-33-26(22-7-9-24(10-8-22)27(28,29)30)17-34(18)16-23-14-20(15-32)4-11-25(23)21-5-2-19(3-6-21)12-13-31/h2-11,14,17H,12-13,16,31H2,1H3.
What are the key properties of 4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile?
4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 460.50 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)phenyl]-3-[[2-methyl-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 167429716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).