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

C29H34F3N3O2 — CID 171658295

IUPAC1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCOC1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C29H34F3N3O2/c1-18(2)27(36)35-15-12-28(37-5,13-16-35)21-9-10-25-23(17-21)26(11-14-33-25)34-20(4)22-7-6-8-24(19(22)3)29(30,31)32/h6-11,14,17-18,20H,12-13,15-16H2,1-5H3,(H,33,34)/t20-/m1/s1
InChIKeyFPXYREXMQIKRSP-HXUWFJFHSA-N
MW513.60 g/mol
LogP6.86
Rot. Bonds6

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

1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 171658295) has the molecular formula C29H34F3N3O2 and a molecular weight of 513.60 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]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID171658295
Molecular FormulaC29H34F3N3O2
Molecular Weight513.60 g/mol
Exact Mass513.26
IUPAC Name1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCOC1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C29H34F3N3O2/c1-18(2)27(36)35-15-12-28(37-5,13-16-35)21-9-10-25-23(17-21)26(11-14-33-25)34-20(4)22-7-6-8-24(19(22)3)29(30,31)32/h6-11,14,17-18,20H,12-13,15-16H2,1-5H3,(H,33,34)/t20-/m1/s1
InChIKeyFPXYREXMQIKRSP-HXUWFJFHSA-N
XLogP6.86
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 56.86
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]-2-methylpropan-1-one?
The IUPAC name of 1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 171658295) is 1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one.
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]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one is COC1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CCN(C(=O)C(C)C)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]-2-methylpropan-1-one?
The InChIKey is FPXYREXMQIKRSP-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H34F3N3O2/c1-18(2)27(36)35-15-12-28(37-5,13-16-35)21-9-10-25-23(17-21)26(11-14-33-25)34-20(4)22-7-6-8-24(19(22)3)29(30,31)32/h6-11,14,17-18,20H,12-13,15-16H2,1-5H3,(H,33,34)/t20-/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]-2-methylpropan-1-one?
1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 513.60 g/mol, XLogP of 6.86, 6 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]-2-methylpropan-1-one is sourced from PubChem (CID 171658295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).