5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile

C23H26F3N5 — CID 165124383

IUPAC5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile
SMILESCN1CCC(NCC23CN(c4ccc(C#N)c5ncccc45)CC2(C(F)(F)F)C3)CC1
InChIInChI=1S/C23H26F3N5/c1-30-9-6-17(7-10-30)29-13-21-12-22(21,23(24,25)26)15-31(14-21)19-5-4-16(11-27)20-18(19)3-2-8-28-20/h2-5,8,17,29H,6-7,9-10,12-15H2,1H3
InChIKeyHJQQBNNQZXDDQX-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.55
Rot. Bonds4

About 5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile

5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile (PubChem CID 165124383) has the molecular formula C23H26F3N5 and a molecular weight of 429.49 g/mol. Its IUPAC name is 5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile
PubChem CID165124383
Molecular FormulaC23H26F3N5
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile
SMILESCN1CCC(NCC23CN(c4ccc(C#N)c5ncccc45)CC2(C(F)(F)F)C3)CC1
InChIInChI=1S/C23H26F3N5/c1-30-9-6-17(7-10-30)29-13-21-12-22(21,23(24,25)26)15-31(14-21)19-5-4-16(11-27)20-18(19)3-2-8-28-20/h2-5,8,17,29H,6-7,9-10,12-15H2,1H3
InChIKeyHJQQBNNQZXDDQX-UHFFFAOYSA-N
XLogP3.55
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 146440477
(1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 165124319
(1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 170436023
1-(8-cyanoquinolin-5-yl)-5-fluoro-5-methyl-N-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 170237612
N-[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-2-(4-methylmorpholin-2-yl)acetamide
CID 165124309
5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile
CID 170436072
ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 165124400
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 175312712
1-(8-cyanoquinolin-5-yl)-N-(1-ethylpiperidin-4-yl)-5,5-difluoropiperidine-3-carboxamide
CID 129257512
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 162468267
(1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-6,6-dimethylmorpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 175784184
1-(8-cyanoquinolin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 129266493

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile (CID 165124383) is 5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile is CN1CCC(NCC23CN(c4ccc(C#N)c5ncccc45)CC2(C(F)(F)F)C3)CC1.
What is the InChIKey of 5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile?
The InChIKey is HJQQBNNQZXDDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5/c1-30-9-6-17(7-10-30)29-13-21-12-22(21,23(24,25)26)15-31(14-21)19-5-4-16(11-27)20-18(19)3-2-8-28-20/h2-5,8,17,29H,6-7,9-10,12-15H2,1H3.
What are the key properties of 5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile?
5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile has a molecular weight of 429.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 165124383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).