3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile

C28H24F2N4O — CID 140837146

IUPAC3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
SMILESCO[C@@H]1CN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4)cc23)CC[C@H]1N
InChIInChI=1S/C28H24F2N4O/c1-35-27-16-34(8-7-25(27)32)28-23-12-19(18-4-2-3-17(9-18)14-31)5-6-26(23)33-15-24(28)20-10-21(29)13-22(30)11-20/h2-6,9-13,15,25,27H,7-8,16,32H2,1H3/t25-,27-/m1/s1
InChIKeyRXLMOBGRSJQZJL-XNMGPUDCSA-N
MW470.52 g/mol
LogP5.27
Rot. Bonds4

About 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile

3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile (PubChem CID 140837146) has the molecular formula C28H24F2N4O and a molecular weight of 470.52 g/mol. Its IUPAC name is 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
PubChem CID140837146
Molecular FormulaC28H24F2N4O
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
SMILESCO[C@@H]1CN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4)cc23)CC[C@H]1N
InChIInChI=1S/C28H24F2N4O/c1-35-27-16-34(8-7-25(27)32)28-23-12-19(18-4-2-3-17(9-18)14-31)5-6-26(23)33-15-24(28)20-10-21(29)13-22(30)11-20/h2-6,9-13,15,25,27H,7-8,16,32H2,1H3/t25-,27-/m1/s1
InChIKeyRXLMOBGRSJQZJL-XNMGPUDCSA-N
XLogP5.27
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile?
The IUPAC name of 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile (CID 140837146) is 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile is CO[C@@H]1CN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4)cc23)CC[C@H]1N.
What is the InChIKey of 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile?
The InChIKey is RXLMOBGRSJQZJL-XNMGPUDCSA-N. The full InChI is InChI=1S/C28H24F2N4O/c1-35-27-16-34(8-7-25(27)32)28-23-12-19(18-4-2-3-17(9-18)14-31)5-6-26(23)33-15-24(28)20-10-21(29)13-22(30)11-20/h2-6,9-13,15,25,27H,7-8,16,32H2,1H3/t25-,27-/m1/s1.
What are the key properties of 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile?
3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile has a molecular weight of 470.52 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile is sourced from PubChem (CID 140837146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).