5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile

C22H26F3N5 — CID 146329663

IUPAC5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2C[C@H](NCC3CCCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C22H26F3N5/c23-22(24,25)17-9-18(29-12-15-3-1-7-27-11-15)14-30(13-17)20-6-5-16(10-26)21-19(20)4-2-8-28-21/h2,4-6,8,15,17-18,27,29H,1,3,7,9,11-14H2/t15?,17-,18+/m0/s1
InChIKeyBSIZYGMQAKALDE-XSRYCBBQSA-N
MW417.48 g/mol
LogP3.45
Rot. Bonds4

About 5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile

5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile (PubChem CID 146329663) has the molecular formula C22H26F3N5 and a molecular weight of 417.48 g/mol. Its IUPAC name is 5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
PubChem CID146329663
Molecular FormulaC22H26F3N5
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC Name5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2C[C@H](NCC3CCCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C22H26F3N5/c23-22(24,25)17-9-18(29-12-15-3-1-7-27-11-15)14-30(13-17)20-6-5-16(10-26)21-19(20)4-2-8-28-21/h2,4-6,8,15,17-18,27,29H,1,3,7,9,11-14H2/t15?,17-,18+/m0/s1
InChIKeyBSIZYGMQAKALDE-XSRYCBBQSA-N
XLogP3.45
TPSA63.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile (CID 146329663) is 5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile is N#Cc1ccc(N2C[C@H](NCC3CCCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of 5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile?
The InChIKey is BSIZYGMQAKALDE-XSRYCBBQSA-N. The full InChI is InChI=1S/C22H26F3N5/c23-22(24,25)17-9-18(29-12-15-3-1-7-27-11-15)14-30(13-17)20-6-5-16(10-26)21-19(20)4-2-8-28-21/h2,4-6,8,15,17-18,27,29H,1,3,7,9,11-14H2/t15?,17-,18+/m0/s1.
What are the key properties of 5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile?
5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile has a molecular weight of 417.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 146329663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).