3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile

C26H19F3N4O2 — CID 58424283

IUPAC3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCN1C(=O)C2(CC(c3ccc(C(F)(F)F)cc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C26H19F3N4O2/c1-33-23(34)25(32-24(33)31)13-22(16-5-8-19(9-6-16)26(27,28)29)35-21-10-7-18(12-20(21)25)17-4-2-3-15(11-17)14-30/h2-12,22H,13H2,1H3,(H2,31,32)
InChIKeyXHDHTWXJMNWNKC-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.75
Rot. Bonds2

About 3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile

3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (PubChem CID 58424283) has the molecular formula C26H19F3N4O2 and a molecular weight of 476.46 g/mol. Its IUPAC name is 3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
PubChem CID58424283
Molecular FormulaC26H19F3N4O2
Molecular Weight476.46 g/mol
Exact Mass476.15
IUPAC Name3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCN1C(=O)C2(CC(c3ccc(C(F)(F)F)cc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C26H19F3N4O2/c1-33-23(34)25(32-24(33)31)13-22(16-5-8-19(9-6-16)26(27,28)29)35-21-10-7-18(12-20(21)25)17-4-2-3-15(11-17)14-30/h2-12,22H,13H2,1H3,(H2,31,32)
InChIKeyXHDHTWXJMNWNKC-UHFFFAOYSA-N
XLogP4.75
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The IUPAC name of 3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (CID 58424283) is 3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.
What is the SMILES notation for 3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The canonical SMILES for 3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is CN1C(=O)C2(CC(c3ccc(C(F)(F)F)cc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The InChIKey is XHDHTWXJMNWNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O2/c1-33-23(34)25(32-24(33)31)13-22(16-5-8-19(9-6-16)26(27,28)29)35-21-10-7-18(12-20(21)25)17-4-2-3-15(11-17)14-30/h2-12,22H,13H2,1H3,(H2,31,32).
What are the key properties of 3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile has a molecular weight of 476.46 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2'-amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is sourced from PubChem (CID 58424283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).