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

C25H27F3N4O2 — CID 155512846

IUPAC1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C25H27F3N4O2/c1-15(18-5-4-6-20(13-18)25(26,27)28)29-23-21-14-19(7-8-22(21)30-16(2)31-23)24(34)9-11-32(12-10-24)17(3)33/h4-8,13-15,34H,9-12H2,1-3H3,(H,29,30,31)/t15-/m1/s1
InChIKeyDJCHBKYFJVGZQO-OAHLLOKOSA-N
MW472.51 g/mol
LogP4.96
Rot. Bonds4

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

1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone (PubChem CID 155512846) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone
PubChem CID155512846
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C25H27F3N4O2/c1-15(18-5-4-6-20(13-18)25(26,27)28)29-23-21-14-19(7-8-22(21)30-16(2)31-23)24(34)9-11-32(12-10-24)17(3)33/h4-8,13-15,34H,9-12H2,1-3H3,(H,29,30,31)/t15-/m1/s1
InChIKeyDJCHBKYFJVGZQO-OAHLLOKOSA-N
XLogP4.96
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone (CID 155512846) is 1-[4-hydroxy-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-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(O)(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1.
What is the InChIKey of 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is DJCHBKYFJVGZQO-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-15(18-5-4-6-20(13-18)25(26,27)28)29-23-21-14-19(7-8-22(21)30-16(2)31-23)24(34)9-11-32(12-10-24)17(3)33/h4-8,13-15,34H,9-12H2,1-3H3,(H,29,30,31)/t15-/m1/s1.
What are the key properties of 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone?
1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 472.51 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155512846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).