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

C23H26F3N7O — CID 156694852

IUPACN-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESC=C(C(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1)N1CCN(C)CC1
InChIInChI=1S/C23H26F3N7O/c1-15(32-9-7-31(2)8-10-32)22(34)30-18-11-17(23(24,25)26)13-33(14-18)19-4-3-16(12-27)20-21(19)29-6-5-28-20/h3-6,17-18H,1,7-11,13-14H2,2H3,(H,30,34)/t17-,18+/m0/s1
InChIKeyZRLSXMYZGKIVRE-ZWKOTPCHSA-N
MW473.50 g/mol
LogP2.14
Rot. Bonds4

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

N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide (PubChem CID 156694852) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide
PubChem CID156694852
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC NameN-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESC=C(C(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1)N1CCN(C)CC1
InChIInChI=1S/C23H26F3N7O/c1-15(32-9-7-31(2)8-10-32)22(34)30-18-11-17(23(24,25)26)13-33(14-18)19-4-3-16(12-27)20-21(19)29-6-5-28-20/h3-6,17-18H,1,7-11,13-14H2,2H3,(H,30,34)/t17-,18+/m0/s1
InChIKeyZRLSXMYZGKIVRE-ZWKOTPCHSA-N
XLogP2.14
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 146329280
N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 129241030
N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide
CID 129241040
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 162468267
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
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
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
CID 129240626
[3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid
CID 129240989
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(3,3-dimethylpyrrolidin-1-yl)acetamide
CID 145336540
2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetamide
CID 129241344
(3S)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3-hydroxy-4,4-dimethylpentanamide
CID 129240646

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide (CID 156694852) is N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide is C=C(C(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1)N1CCN(C)CC1.
What is the InChIKey of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide?
The InChIKey is ZRLSXMYZGKIVRE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H26F3N7O/c1-15(32-9-7-31(2)8-10-32)22(34)30-18-11-17(23(24,25)26)13-33(14-18)19-4-3-16(12-27)20-21(19)29-6-5-28-20/h3-6,17-18H,1,7-11,13-14H2,2H3,(H,30,34)/t17-,18+/m0/s1.
What are the key properties of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide?
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide has a molecular weight of 473.50 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 156694852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).