1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone

C26H28F3N3O2 — CID 167184932

IUPAC1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone
SMILESCOc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1CCN(C(C)=O)CC1
InChIInChI=1S/C26H28F3N3O2/c1-15(18-5-4-6-19(25(18)27)26(28)29)31-22-7-10-30-23-14-24(34-3)20(13-21(22)23)17-8-11-32(12-9-17)16(2)33/h4-7,10,13-15,17,26H,8-9,11-12H2,1-3H3,(H,30,31)/t15-/m1/s1
InChIKeyWBEQVQFNLGSLAA-OAHLLOKOSA-N
MW471.52 g/mol
LogP6.22
Rot. Bonds6

About 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone

1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone (PubChem CID 167184932) has the molecular formula C26H28F3N3O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone
PubChem CID167184932
Molecular FormulaC26H28F3N3O2
Molecular Weight471.52 g/mol
Exact Mass471.21
IUPAC Name1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone
SMILESCOc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1CCN(C(C)=O)CC1
InChIInChI=1S/C26H28F3N3O2/c1-15(18-5-4-6-19(25(18)27)26(28)29)31-22-7-10-30-23-14-24(34-3)20(13-21(22)23)17-8-11-32(12-9-17)16(2)33/h4-7,10,13-15,17,26H,8-9,11-12H2,1-3H3,(H,30,31)/t15-/m1/s1
InChIKeyWBEQVQFNLGSLAA-OAHLLOKOSA-N
XLogP6.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone (CID 167184932) is 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone is COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is WBEQVQFNLGSLAA-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28F3N3O2/c1-15(18-5-4-6-19(25(18)27)26(28)29)31-22-7-10-30-23-14-24(34-3)20(13-21(22)23)17-8-11-32(12-9-17)16(2)33/h4-7,10,13-15,17,26H,8-9,11-12H2,1-3H3,(H,30,31)/t15-/m1/s1.
What are the key properties of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone?
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 471.52 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 167184932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).