3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid

C28H28F3N3O3 — CID 16730131

IUPAC3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2cccc(C3CCCC4(C3)N=C(N)c3ccccc3N4)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O.C2HF3O2/c1-30-22-11-5-9-20(16-22)18-7-4-8-19(15-18)21-10-6-14-26(17-21)28-24-13-3-2-12-23(24)25(27)29-26;3-2(4,5)1(6)7/h2-5,7-9,11-13,15-16,21,28H,6,10,14,17H2,1H3,(H2,27,29);(H,6,7)
InChIKeyGZJMZQOFUSGTBS-UHFFFAOYSA-N
MW511.54 g/mol
LogP6.18
Rot. Bonds3

About 3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid

3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 16730131) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is 3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid
PubChem CID16730131
Molecular FormulaC28H28F3N3O3
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Name3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2cccc(C3CCCC4(C3)N=C(N)c3ccccc3N4)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O.C2HF3O2/c1-30-22-11-5-9-20(16-22)18-7-4-8-19(15-18)21-10-6-14-26(17-21)28-24-13-3-2-12-23(24)25(27)29-26;3-2(4,5)1(6)7/h2-5,7-9,11-13,15-16,21,28H,6,10,14,17H2,1H3,(H2,27,29);(H,6,7)
InChIKeyGZJMZQOFUSGTBS-UHFFFAOYSA-N
XLogP6.18
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid (CID 16730131) is 3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid is COc1cccc(-c2cccc(C3CCCC4(C3)N=C(N)c3ccccc3N4)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GZJMZQOFUSGTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O.C2HF3O2/c1-30-22-11-5-9-20(16-22)18-7-4-8-19(15-18)21-10-6-14-26(17-21)28-24-13-3-2-12-23(24)25(27)29-26;3-2(4,5)1(6)7/h2-5,7-9,11-13,15-16,21,28H,6,10,14,17H2,1H3,(H2,27,29);(H,6,7).
What are the key properties of 3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid?
3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 511.54 g/mol, XLogP of 6.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[3-(3-methoxyphenyl)phenyl]spiro[1H-quinazoline-2,1'-cyclohexane]-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16730131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).