N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide

C22H26F3N7O — CID 129241030

IUPACN-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)N[C@H]2C[C@@H](C(F)(F)F)CN(c3ccc(C#N)c4nccnc34)C2)CC1
InChIInChI=1S/C22H26F3N7O/c1-30-6-8-31(9-7-30)14-19(33)29-17-10-16(22(23,24)25)12-32(13-17)18-3-2-15(11-26)20-21(18)28-5-4-27-20/h2-5,16-17H,6-10,12-14H2,1H3,(H,29,33)/t16-,17+/m1/s1
InChIKeyWHCRCZKBYNQFDP-SJORKVTESA-N
MW461.49 g/mol
LogP1.62
Rot. Bonds4

About N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide

N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 129241030) has the molecular formula C22H26F3N7O and a molecular weight of 461.49 g/mol. Its IUPAC name is N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID129241030
Molecular FormulaC22H26F3N7O
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC NameN-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)N[C@H]2C[C@@H](C(F)(F)F)CN(c3ccc(C#N)c4nccnc34)C2)CC1
InChIInChI=1S/C22H26F3N7O/c1-30-6-8-31(9-7-30)14-19(33)29-17-10-16(22(23,24)25)12-32(13-17)18-3-2-15(11-26)20-21(18)28-5-4-27-20/h2-5,16-17H,6-10,12-14H2,1H3,(H,29,33)/t16-,17+/m1/s1
InChIKeyWHCRCZKBYNQFDP-SJORKVTESA-N
XLogP1.62
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide
CID 129241040
(2R)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 146329280
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide
CID 156694852
2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 156694866
tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate
CID 150711045
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(3,3-dimethylpyrrolidin-1-yl)acetamide
CID 145336540
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 162468267
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
CID 129240626
8-[(3R,5S)-3-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile
CID 129241444
8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile
CID 129240583
2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetamide
CID 129241344
(3R)-N-[(3R,5R)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3-hydroxy-4,4-dimethylpentanamide
CID 169078053

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide (CID 129241030) is N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)N[C@H]2C[C@@H](C(F)(F)F)CN(c3ccc(C#N)c4nccnc34)C2)CC1.
What is the InChIKey of N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is WHCRCZKBYNQFDP-SJORKVTESA-N. The full InChI is InChI=1S/C22H26F3N7O/c1-30-6-8-31(9-7-30)14-19(33)29-17-10-16(22(23,24)25)12-32(13-17)18-3-2-15(11-26)20-21(18)28-5-4-27-20/h2-5,16-17H,6-10,12-14H2,1H3,(H,29,33)/t16-,17+/m1/s1.
What are the key properties of N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 461.49 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 129241030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).