5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile

C24H28F2N4O — CID 134229304

IUPAC5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)C[C@@H]2CCN(C)CC2(F)F)C1
InChIInChI=1S/C24H28F2N4O/c1-16-10-18(20-6-5-17(12-27)23-21(20)4-3-8-28-23)14-30(13-16)22(31)11-19-7-9-29(2)15-24(19,25)26/h3-6,8,16,18-19H,7,9-11,13-15H2,1-2H3/t16-,18+,19+/m1/s1
InChIKeyJJYPHMJBGFGYKT-NEWSRXKRSA-N
MW426.51 g/mol
LogP4.04
Rot. Bonds3

About 5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile

5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile (PubChem CID 134229304) has the molecular formula C24H28F2N4O and a molecular weight of 426.51 g/mol. Its IUPAC name is 5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
PubChem CID134229304
Molecular FormulaC24H28F2N4O
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)C[C@@H]2CCN(C)CC2(F)F)C1
InChIInChI=1S/C24H28F2N4O/c1-16-10-18(20-6-5-17(12-27)23-21(20)4-3-8-28-23)14-30(13-16)22(31)11-19-7-9-29(2)15-24(19,25)26/h3-6,8,16,18-19H,7,9-11,13-15H2,1-2H3/t16-,18+,19+/m1/s1
InChIKeyJJYPHMJBGFGYKT-NEWSRXKRSA-N
XLogP4.04
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile (CID 134229304) is 5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile is C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)C[C@@H]2CCN(C)CC2(F)F)C1.
What is the InChIKey of 5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The InChIKey is JJYPHMJBGFGYKT-NEWSRXKRSA-N. The full InChI is InChI=1S/C24H28F2N4O/c1-16-10-18(20-6-5-17(12-27)23-21(20)4-3-8-28-23)14-30(13-16)22(31)11-19-7-9-29(2)15-24(19,25)26/h3-6,8,16,18-19H,7,9-11,13-15H2,1-2H3/t16-,18+,19+/m1/s1.
What are the key properties of 5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile has a molecular weight of 426.51 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5R)-1-[2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 134229304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).