N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide

C21H26FN5O — CID 129241174

IUPACN-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide
SMILESC[C@H]1C[C@@H](NC(=O)CC(C)(C)C)CN(c2c(F)cc(C#N)c3nccnc23)C1
InChIInChI=1S/C21H26FN5O/c1-13-7-15(26-17(28)9-21(2,3)4)12-27(11-13)20-16(22)8-14(10-23)18-19(20)25-6-5-24-18/h5-6,8,13,15H,7,9,11-12H2,1-4H3,(H,26,28)/t13-,15+/m0/s1
InChIKeyYNSFSAWITNGALQ-DZGCQCFKSA-N
MW383.47 g/mol
LogP3.41
Rot. Bonds3

About N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide

N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide (PubChem CID 129241174) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide
PubChem CID129241174
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC NameN-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide
SMILESC[C@H]1C[C@@H](NC(=O)CC(C)(C)C)CN(c2c(F)cc(C#N)c3nccnc23)C1
InChIInChI=1S/C21H26FN5O/c1-13-7-15(26-17(28)9-21(2,3)4)12-27(11-13)20-16(22)8-14(10-23)18-19(20)25-6-5-24-18/h5-6,8,13,15H,7,9,11-12H2,1-4H3,(H,26,28)/t13-,15+/m0/s1
InChIKeyYNSFSAWITNGALQ-DZGCQCFKSA-N
XLogP3.41
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3,3-dimethylbutanamide
CID 129241040
8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate
CID 157485160
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
(3R)-N-[(3R,5R)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3-hydroxy-4,4-dimethylpentanamide
CID 169078053
N-[(1R,3R,5R)-3-(8-cyanoquinoxalin-5-yl)-5-methylcyclohexyl]-3,3-dimethylbutanamide
CID 134237270
(3R)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3-methylpentanamide
CID 129241062
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide
CID 146329452
N-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4-fluoropiperidin-4-yl)acetamide
CID 146316841
tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate
CID 146316816
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
CID 129241478
3,3-dimethyl-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butanamide
CID 166776961

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide (CID 129241174) is N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide is C[C@H]1C[C@@H](NC(=O)CC(C)(C)C)CN(c2c(F)cc(C#N)c3nccnc23)C1.
What is the InChIKey of N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide?
The InChIKey is YNSFSAWITNGALQ-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H26FN5O/c1-13-7-15(26-17(28)9-21(2,3)4)12-27(11-13)20-16(22)8-14(10-23)18-19(20)25-6-5-24-18/h5-6,8,13,15H,7,9,11-12H2,1-4H3,(H,26,28)/t13-,15+/m0/s1.
What are the key properties of N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide?
N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide has a molecular weight of 383.47 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 129241174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).