1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone

C26H29F3N4O2 — CID 135176674

IUPAC1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(c2cc(C)c3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C26H29F3N4O2/c1-15-12-21(25(35)8-10-33(11-9-25)18(4)34)14-22-23(15)31-17(3)32-24(22)30-16(2)19-6-5-7-20(13-19)26(27,28)29/h5-7,12-14,16,35H,8-11H2,1-4H3,(H,30,31,32)/t16-/m1/s1
InChIKeyRKKVLFGKAXZXCK-MRXNPFEDSA-N
MW486.54 g/mol
LogP5.27
Rot. Bonds4

About 1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone

1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone (PubChem CID 135176674) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone
PubChem CID135176674
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(c2cc(C)c3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C26H29F3N4O2/c1-15-12-21(25(35)8-10-33(11-9-25)18(4)34)14-22-23(15)31-17(3)32-24(22)30-16(2)19-6-5-7-20(13-19)26(27,28)29/h5-7,12-14,16,35H,8-11H2,1-4H3,(H,30,31,32)/t16-/m1/s1
InChIKeyRKKVLFGKAXZXCK-MRXNPFEDSA-N
XLogP5.27
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone (CID 135176674) is 1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone is CC(=O)N1CCC(O)(c2cc(C)c3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1.
What is the InChIKey of 1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone?
The InChIKey is RKKVLFGKAXZXCK-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-15-12-21(25(35)8-10-33(11-9-25)18(4)34)14-22-23(15)31-17(3)32-24(22)30-16(2)19-6-5-7-20(13-19)26(27,28)29/h5-7,12-14,16,35H,8-11H2,1-4H3,(H,30,31,32)/t16-/m1/s1.
What are the key properties of 1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone?
1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone has a molecular weight of 486.54 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,8-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 135176674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).