1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone

C25H27F3N4O — CID 155556320

IUPAC1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C25H27F3N4O/c1-15(19-5-4-6-21(13-19)25(26,27)28)29-24-22-14-20(7-8-23(22)30-16(2)31-24)18-9-11-32(12-10-18)17(3)33/h4-8,13-15,18H,9-12H2,1-3H3,(H,29,30,31)/t15-/m1/s1
InChIKeyQDHSVNCDVGELDY-OAHLLOKOSA-N
MW456.51 g/mol
LogP5.86
Rot. Bonds4

About 1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone

1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone (PubChem CID 155556320) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone
PubChem CID155556320
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C25H27F3N4O/c1-15(19-5-4-6-21(13-19)25(26,27)28)29-24-22-14-20(7-8-23(22)30-16(2)31-24)18-9-11-32(12-10-18)17(3)33/h4-8,13-15,18H,9-12H2,1-3H3,(H,29,30,31)/t15-/m1/s1
InChIKeyQDHSVNCDVGELDY-OAHLLOKOSA-N
XLogP5.86
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone (CID 155556320) is 1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1.
What is the InChIKey of 1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is QDHSVNCDVGELDY-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27F3N4O/c1-15(19-5-4-6-21(13-19)25(26,27)28)29-24-22-14-20(7-8-23(22)30-16(2)31-24)18-9-11-32(12-10-18)17(3)33/h4-8,13-15,18H,9-12H2,1-3H3,(H,29,30,31)/t15-/m1/s1.
What are the key properties of 1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone?
1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 456.51 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155556320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).