4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid

C24H17F6N3O5 — CID 10007490

IUPAC4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(c2ccc(OC(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccnc2ccccc12
InChIInChI=1S/C22H16F3N3O3.C2HF3O2/c23-22(24,25)31-16-7-5-15(6-8-16)28-19(29)21(10-11-21)27(20(28)30)13-14-9-12-26-18-4-2-1-3-17(14)18;3-2(4,5)1(6)7/h1-9,12H,10-11,13H2;(H,6,7)
InChIKeyKCGBTPSYWWPOQQ-UHFFFAOYSA-N
MW541.40 g/mol
LogP5.27
Rot. Bonds4

About 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid

4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid (PubChem CID 10007490) has the molecular formula C24H17F6N3O5 and a molecular weight of 541.40 g/mol. Its IUPAC name is 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid
PubChem CID10007490
Molecular FormulaC24H17F6N3O5
Molecular Weight541.40 g/mol
Exact Mass541.11
IUPAC Name4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(c2ccc(OC(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccnc2ccccc12
InChIInChI=1S/C22H16F3N3O3.C2HF3O2/c23-22(24,25)31-16-7-5-15(6-8-16)28-19(29)21(10-11-21)27(20(28)30)13-14-9-12-26-18-4-2-1-3-17(14)18;3-2(4,5)1(6)7/h1-9,12H,10-11,13H2;(H,6,7)
InChIKeyKCGBTPSYWWPOQQ-UHFFFAOYSA-N
XLogP5.27
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.40
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid (CID 10007490) is 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1N(c2ccc(OC(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccnc2ccccc12.
What is the InChIKey of 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid?
The InChIKey is KCGBTPSYWWPOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3.C2HF3O2/c23-22(24,25)31-16-7-5-15(6-8-16)28-19(29)21(10-11-21)27(20(28)30)13-14-9-12-26-18-4-2-1-3-17(14)18;3-2(4,5)1(6)7/h1-9,12H,10-11,13H2;(H,6,7).
What are the key properties of 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid?
4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid has a molecular weight of 541.40 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10007490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).