8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one

C17H19F5N4O — CID 169154501

IUPAC8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one
SMILESC[C@@H](N)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C17H19F5N4O/c1-9(23)11-7-10(17(20,21)22)8-12-13(11)24-15(25(2)14(12)27)26-5-3-16(18,19)4-6-26/h7-9H,3-6,23H2,1-2H3/t9-/m1/s1
InChIKeyQXZZFJQFOLKKFU-SECBINFHSA-N
MW390.36 g/mol
LogP3.21
Rot. Bonds2

About 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one

8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 169154501) has the molecular formula C17H19F5N4O and a molecular weight of 390.36 g/mol. Its IUPAC name is 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one
PubChem CID169154501
Molecular FormulaC17H19F5N4O
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Name8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one
SMILESC[C@@H](N)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C17H19F5N4O/c1-9(23)11-7-10(17(20,21)22)8-12-13(11)24-15(25(2)14(12)27)26-5-3-16(18,19)4-6-26/h7-9H,3-6,23H2,1-2H3/t9-/m1/s1
InChIKeyQXZZFJQFOLKKFU-SECBINFHSA-N
XLogP3.21
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one (CID 169154501) is 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one is C[C@@H](N)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12.
What is the InChIKey of 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is QXZZFJQFOLKKFU-SECBINFHSA-N. The full InChI is InChI=1S/C17H19F5N4O/c1-9(23)11-7-10(17(20,21)22)8-12-13(11)24-15(25(2)14(12)27)26-5-3-16(18,19)4-6-26/h7-9H,3-6,23H2,1-2H3/t9-/m1/s1.
What are the key properties of 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one?
8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 390.36 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 169154501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).