2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline

C46H50F6N6O5 — CID 159263126

IUPAC2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline
SMILESCc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1.Cc1nc2cccc(C(F)(F)F)c2c(=O)o1.Nc1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C23H24F3N3O2.C13H20N2O.C10H6F3NO2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28;14-12-4-6-13(7-5-12)16-11-3-10-15-8-1-2-9-15;1-5-14-7-4-2-3-6(10(11,12)13)8(7)9(15)16-5/h4,6-11H,2-3,5,12-15H2,1H3;4-7H,1-3,8-11,14H2;2-4H,1H3
InChIKeyKWTKAECWPCSROV-UHFFFAOYSA-N
MW880.93 g/mol
LogP9.23
Rot. Bonds11

About 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline

2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline (PubChem CID 159263126) has the molecular formula C46H50F6N6O5 and a molecular weight of 880.93 g/mol. Its IUPAC name is 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline.

Molecular Properties

Compound Name2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline
PubChem CID159263126
Molecular FormulaC46H50F6N6O5
Molecular Weight880.93 g/mol
Exact Mass880.37
IUPAC Name2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline
SMILESCc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1.Cc1nc2cccc(C(F)(F)F)c2c(=O)o1.Nc1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C23H24F3N3O2.C13H20N2O.C10H6F3NO2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28;14-12-4-6-13(7-5-12)16-11-3-10-15-8-1-2-9-15;1-5-14-7-4-2-3-6(10(11,12)13)8(7)9(15)16-5/h4,6-11H,2-3,5,12-15H2,1H3;4-7H,1-3,8-11,14H2;2-4H,1H3
InChIKeyKWTKAECWPCSROV-UHFFFAOYSA-N
XLogP9.23
TPSA128.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.93
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one
CID 23151358
2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one
CID 24951350
2,5-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11667985
3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 23151357
5-hydroxy-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 23151336
2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
CID 23151141
6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
CID 150607946
3-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one
CID 11581919
7-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11596368
2,6-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11509385
5-methoxy-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-propylquinazolin-4-one
CID 23151299
2-methyl-6-(3-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11583574

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline?
The IUPAC name of 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline (CID 159263126) is 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline.
What is the SMILES notation for 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline?
The canonical SMILES for 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline is Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1.Cc1nc2cccc(C(F)(F)F)c2c(=O)o1.Nc1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline?
The InChIKey is KWTKAECWPCSROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2.C13H20N2O.C10H6F3NO2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28;14-12-4-6-13(7-5-12)16-11-3-10-15-8-1-2-9-15;1-5-14-7-4-2-3-6(10(11,12)13)8(7)9(15)16-5/h4,6-11H,2-3,5,12-15H2,1H3;4-7H,1-3,8-11,14H2;2-4H,1H3.
What are the key properties of 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline?
2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline has a molecular weight of 880.93 g/mol, XLogP of 9.23, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline is sourced from PubChem (CID 159263126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).