2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one

C17H11ClF5N3O — CID 90235844

IUPAC2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
SMILESN[C@@H](CC(F)(F)F)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H11ClF5N3O/c18-11-2-1-3-13-14(11)16(27)26(10-5-8(19)4-9(20)6-10)15(25-13)12(24)7-17(21,22)23/h1-6,12H,7,24H2/t12-/m0/s1
InChIKeyVEKYQKSCDYSPPR-LBPRGKRZSA-N
MW403.74 g/mol
LogP4.27
Rot. Bonds3

About 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one

2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one (PubChem CID 90235844) has the molecular formula C17H11ClF5N3O and a molecular weight of 403.74 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
PubChem CID90235844
Molecular FormulaC17H11ClF5N3O
Molecular Weight403.74 g/mol
Exact Mass403.05
IUPAC Name2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
SMILESN[C@@H](CC(F)(F)F)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H11ClF5N3O/c18-11-2-1-3-13-14(11)16(27)26(10-5-8(19)4-9(20)6-10)15(25-13)12(24)7-17(21,22)23/h1-6,12H,7,24H2/t12-/m0/s1
InChIKeyVEKYQKSCDYSPPR-LBPRGKRZSA-N
XLogP4.27
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.74
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one (CID 90235844) is 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one is N[C@@H](CC(F)(F)F)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The InChIKey is VEKYQKSCDYSPPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H11ClF5N3O/c18-11-2-1-3-13-14(11)16(27)26(10-5-8(19)4-9(20)6-10)15(25-13)12(24)7-17(21,22)23/h1-6,12H,7,24H2/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one has a molecular weight of 403.74 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 90235844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).