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

C27H30F3N3O2 — CID 171658350

IUPAC1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone
SMILESCOC1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CCN(C(C)=O)CC1
InChIInChI=1S/C27H30F3N3O2/c1-17-21(6-5-7-23(17)27(28,29)30)18(2)32-25-10-13-31-24-9-8-20(16-22(24)25)26(35-4)11-14-33(15-12-26)19(3)34/h5-10,13,16,18H,11-12,14-15H2,1-4H3,(H,31,32)/t18-/m1/s1
InChIKeyLYGWGFBAWCSWIK-GOSISDBHSA-N
MW485.55 g/mol
LogP6.22
Rot. Bonds5

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

1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone (PubChem CID 171658350) has the molecular formula C27H30F3N3O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone
PubChem CID171658350
Molecular FormulaC27H30F3N3O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC Name1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone
SMILESCOC1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CCN(C(C)=O)CC1
InChIInChI=1S/C27H30F3N3O2/c1-17-21(6-5-7-23(17)27(28,29)30)18(2)32-25-10-13-31-24-9-8-20(16-22(24)25)26(35-4)11-14-33(15-12-26)19(3)34/h5-10,13,16,18H,11-12,14-15H2,1-4H3,(H,31,32)/t18-/m1/s1
InChIKeyLYGWGFBAWCSWIK-GOSISDBHSA-N
XLogP6.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
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-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone (CID 171658350) is 1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone is COC1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is LYGWGFBAWCSWIK-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30F3N3O2/c1-17-21(6-5-7-23(17)27(28,29)30)18(2)32-25-10-13-31-24-9-8-20(16-22(24)25)26(35-4)11-14-33(15-12-26)19(3)34/h5-10,13,16,18H,11-12,14-15H2,1-4H3,(H,31,32)/t18-/m1/s1.
What are the key properties of 1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone?
1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 485.55 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 171658350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).