[2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate

C25H25F3N6O4 — CID 90044935

IUPAC[2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C1NC(CCCC(=O)N2CCC(n3nnc4ccccc43)CC2)N(OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C25H25F3N6O4/c26-25(27,28)24(37)38-34-19-8-3-1-6-17(19)23(36)29-21(34)10-5-11-22(35)32-14-12-16(13-15-32)33-20-9-4-2-7-18(20)30-31-33/h1-4,6-9,16,21H,5,10-15H2,(H,29,36)
InChIKeyMEOZRKXLSSDEFE-UHFFFAOYSA-N
MW530.51 g/mol
LogP3.36
Rot. Bonds6

About [2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate

[2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 90044935) has the molecular formula C25H25F3N6O4 and a molecular weight of 530.51 g/mol. Its IUPAC name is [2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID90044935
Molecular FormulaC25H25F3N6O4
Molecular Weight530.51 g/mol
Exact Mass530.19
IUPAC Name[2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C1NC(CCCC(=O)N2CCC(n3nnc4ccccc43)CC2)N(OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C25H25F3N6O4/c26-25(27,28)24(37)38-34-19-8-3-1-6-17(19)23(36)29-21(34)10-5-11-22(35)32-14-12-16(13-15-32)33-20-9-4-2-7-18(20)30-31-33/h1-4,6-9,16,21H,5,10-15H2,(H,29,36)
InChIKeyMEOZRKXLSSDEFE-UHFFFAOYSA-N
XLogP3.36
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 90044935) is [2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is O=C1NC(CCCC(=O)N2CCC(n3nnc4ccccc43)CC2)N(OC(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of [2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is MEOZRKXLSSDEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O4/c26-25(27,28)24(37)38-34-19-8-3-1-6-17(19)23(36)29-21(34)10-5-11-22(35)32-14-12-16(13-15-32)33-20-9-4-2-7-18(20)30-31-33/h1-4,6-9,16,21H,5,10-15H2,(H,29,36).
What are the key properties of [2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
[2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 530.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-oxobutyl]-4-oxo-2,3-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90044935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).