1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone

C26H29F3N4O2 — CID 155541461

IUPAC1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1C1CCN(C(C)=O)CC1
InChIInChI=1S/C26H29F3N4O2/c1-15(19-6-5-7-20(12-19)26(27,28)29)30-25-22-13-21(18-8-10-33(11-9-18)17(3)34)24(35-4)14-23(22)31-16(2)32-25/h5-7,12-15,18H,8-11H2,1-4H3,(H,30,31,32)/t15-/m1/s1
InChIKeyFKNVSHMPHRTILT-OAHLLOKOSA-N
MW486.54 g/mol
LogP5.86
Rot. Bonds5

About 1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone

1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone (PubChem CID 155541461) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone
PubChem CID155541461
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1C1CCN(C(C)=O)CC1
InChIInChI=1S/C26H29F3N4O2/c1-15(19-6-5-7-20(12-19)26(27,28)29)30-25-22-13-21(18-8-10-33(11-9-18)17(3)34)24(35-4)14-23(22)31-16(2)32-25/h5-7,12-15,18H,8-11H2,1-4H3,(H,30,31,32)/t15-/m1/s1
InChIKeyFKNVSHMPHRTILT-OAHLLOKOSA-N
XLogP5.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone (CID 155541461) is 1-[4-[7-methoxy-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-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1C1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is FKNVSHMPHRTILT-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-15(19-6-5-7-20(12-19)26(27,28)29)30-25-22-13-21(18-8-10-33(11-9-18)17(3)34)24(35-4)14-23(22)31-16(2)32-25/h5-7,12-15,18H,8-11H2,1-4H3,(H,30,31,32)/t15-/m1/s1.
What are the key properties of 1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone?
1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 486.54 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155541461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).