2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one

C24H26F3N3O2 — CID 23151141

IUPAC2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
SMILESCc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCC(C)N2CCCC2)cc1
InChIInChI=1S/C24H26F3N3O2/c1-16(29-13-3-4-14-29)12-15-32-19-10-8-18(9-11-19)30-17(2)28-21-7-5-6-20(24(25,26)27)22(21)23(30)31/h5-11,16H,3-4,12-15H2,1-2H3
InChIKeyWGOSJXOUPQONNO-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.97
Rot. Bonds6

About 2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one

2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 23151141) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
PubChem CID23151141
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
SMILESCc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCC(C)N2CCCC2)cc1
InChIInChI=1S/C24H26F3N3O2/c1-16(29-13-3-4-14-29)12-15-32-19-10-8-18(9-11-19)30-17(2)28-21-7-5-6-20(24(25,26)27)22(21)23(30)31/h5-11,16H,3-4,12-15H2,1-2H3
InChIKeyWGOSJXOUPQONNO-UHFFFAOYSA-N
XLogP4.97
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one (CID 23151141) is 2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one is Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCC(C)N2CCCC2)cc1.
What is the InChIKey of 2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one?
The InChIKey is WGOSJXOUPQONNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-16(29-13-3-4-14-29)12-15-32-19-10-8-18(9-11-19)30-17(2)28-21-7-5-6-20(24(25,26)27)22(21)23(30)31/h5-11,16H,3-4,12-15H2,1-2H3.
What are the key properties of 2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one?
2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 445.49 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 23151141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).