[3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate

C16H13F6N3O4 — CID 145486356

IUPAC[3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc2nc(C(F)(F)F)nc(N3CCC(O)C3OC(=O)C(F)(F)F)c2c1
InChIInChI=1S/C16H13F6N3O4/c1-28-7-2-3-9-8(6-7)11(24-13(23-9)15(17,18)19)25-5-4-10(26)12(25)29-14(27)16(20,21)22/h2-3,6,10,12,26H,4-5H2,1H3
InChIKeyLHBIXZOUSVPUKQ-UHFFFAOYSA-N
MW425.29 g/mol
LogP2.66
Rot. Bonds3

About [3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate

[3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 145486356) has the molecular formula C16H13F6N3O4 and a molecular weight of 425.29 g/mol. Its IUPAC name is [3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate
PubChem CID145486356
Molecular FormulaC16H13F6N3O4
Molecular Weight425.29 g/mol
Exact Mass425.08
IUPAC Name[3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc2nc(C(F)(F)F)nc(N3CCC(O)C3OC(=O)C(F)(F)F)c2c1
InChIInChI=1S/C16H13F6N3O4/c1-28-7-2-3-9-8(6-7)11(24-13(23-9)15(17,18)19)25-5-4-10(26)12(25)29-14(27)16(20,21)22/h2-3,6,10,12,26H,4-5H2,1H3
InChIKeyLHBIXZOUSVPUKQ-UHFFFAOYSA-N
XLogP2.66
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate (CID 145486356) is [3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate is COc1ccc2nc(C(F)(F)F)nc(N3CCC(O)C3OC(=O)C(F)(F)F)c2c1.
What is the InChIKey of [3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is LHBIXZOUSVPUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N3O4/c1-28-7-2-3-9-8(6-7)11(24-13(23-9)15(17,18)19)25-5-4-10(26)12(25)29-14(27)16(20,21)22/h2-3,6,10,12,26H,4-5H2,1H3.
What are the key properties of [3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
[3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 425.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 145486356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).