N-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C27H26F3N3O3S — CID 131718092

IUPACN-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H26F3N3O3S/c1-3-4-9-25-31-23-15-10-18(2)16-22(23)26(34)33(25)17-19-11-13-20(14-12-19)21-7-5-6-8-24(21)32-37(35,36)27(28,29)30/h5-8,10-16,32H,3-4,9,17H2,1-2H3
InChIKeyWLQKGOLKXRAWRD-UHFFFAOYSA-N
MW529.58 g/mol
LogP6.02
Rot. Bonds8

About N-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 131718092) has the molecular formula C27H26F3N3O3S and a molecular weight of 529.58 g/mol. Its IUPAC name is N-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID131718092
Molecular FormulaC27H26F3N3O3S
Molecular Weight529.58 g/mol
Exact Mass529.16
IUPAC NameN-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H26F3N3O3S/c1-3-4-9-25-31-23-15-10-18(2)16-22(23)26(34)33(25)17-19-11-13-20(14-12-19)21-7-5-6-8-24(21)32-37(35,36)27(28,29)30/h5-8,10-16,32H,3-4,9,17H2,1-2H3
InChIKeyWLQKGOLKXRAWRD-UHFFFAOYSA-N
XLogP6.02
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 131718092) is N-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is WLQKGOLKXRAWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3S/c1-3-4-9-25-31-23-15-10-18(2)16-22(23)26(34)33(25)17-19-11-13-20(14-12-19)21-7-5-6-8-24(21)32-37(35,36)27(28,29)30/h5-8,10-16,32H,3-4,9,17H2,1-2H3.
What are the key properties of N-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 529.58 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 131718092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).