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

C24H30F2N6O — CID 129241478

IUPACN-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
SMILESC[C@H]1C[C@@H](NC(=O)CC2CCN(CC(F)F)CC2)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C24H30F2N6O/c1-16-10-19(30-22(33)11-17-4-8-31(9-5-17)15-21(25)26)14-32(13-16)20-3-2-18(12-27)23-24(20)29-7-6-28-23/h2-3,6-7,16-17,19,21H,4-5,8-11,13-15H2,1H3,(H,30,33)/t16-,19+/m0/s1
InChIKeyVGBYZPVHIQPOHZ-QFBILLFUSA-N
MW456.54 g/mol
LogP3.20
Rot. Bonds6

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

N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide (PubChem CID 129241478) has the molecular formula C24H30F2N6O and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
PubChem CID129241478
Molecular FormulaC24H30F2N6O
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC NameN-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
SMILESC[C@H]1C[C@@H](NC(=O)CC2CCN(CC(F)F)CC2)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C24H30F2N6O/c1-16-10-19(30-22(33)11-17-4-8-31(9-5-17)15-21(25)26)14-32(13-16)20-3-2-18(12-27)23-24(20)29-7-6-28-23/h2-3,6-7,16-17,19,21H,4-5,8-11,13-15H2,1H3,(H,30,33)/t16-,19+/m0/s1
InChIKeyVGBYZPVHIQPOHZ-QFBILLFUSA-N
XLogP3.20
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide?
The IUPAC name of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide (CID 129241478) is N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide?
The canonical SMILES for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide is C[C@H]1C[C@@H](NC(=O)CC2CCN(CC(F)F)CC2)CN(c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide?
The InChIKey is VGBYZPVHIQPOHZ-QFBILLFUSA-N. The full InChI is InChI=1S/C24H30F2N6O/c1-16-10-19(30-22(33)11-17-4-8-31(9-5-17)15-21(25)26)14-32(13-16)20-3-2-18(12-27)23-24(20)29-7-6-28-23/h2-3,6-7,16-17,19,21H,4-5,8-11,13-15H2,1H3,(H,30,33)/t16-,19+/m0/s1.
What are the key properties of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide?
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide has a molecular weight of 456.54 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 129241478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).