2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide

C22H28F3N5O — CID 129251043

IUPAC2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide
SMILESC[C@@H]1CNC[C@](NC(=O)CC2CCN(C)C2)(c2ccc(C(F)(F)F)c3nccnc23)C1
InChIInChI=1S/C22H28F3N5O/c1-14-10-21(13-26-11-14,29-18(31)9-15-5-8-30(2)12-15)16-3-4-17(22(23,24)25)20-19(16)27-6-7-28-20/h3-4,6-7,14-15,26H,5,8-13H2,1-2H3,(H,29,31)/t14-,15?,21-/m0/s1
InChIKeyPPBRDNCEXUKRIB-KMXFRGQCSA-N
MW435.49 g/mol
LogP2.93
Rot. Bonds4

About 2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide

2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide (PubChem CID 129251043) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide
PubChem CID129251043
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide
SMILESC[C@@H]1CNC[C@](NC(=O)CC2CCN(C)C2)(c2ccc(C(F)(F)F)c3nccnc23)C1
InChIInChI=1S/C22H28F3N5O/c1-14-10-21(13-26-11-14,29-18(31)9-15-5-8-30(2)12-15)16-3-4-17(22(23,24)25)20-19(16)27-6-7-28-20/h3-4,6-7,14-15,26H,5,8-13H2,1-2H3,(H,29,31)/t14-,15?,21-/m0/s1
InChIKeyPPBRDNCEXUKRIB-KMXFRGQCSA-N
XLogP2.93
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129251185
N-[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1-methylpiperidin-3-yl)acetamide
CID 129251140
(3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one
CID 129251039
tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate
CID 129251082
2-(dimethylamino)-N-[(3R,5S)-3-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]acetamide
CID 129251147
2-(1-methylpyrrolidin-3-yl)-N-[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide
CID 142520349
N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide
CID 129250924
N-[(3R,5S)-3-(8-chloroquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxyacetamide
CID 129251061
2-(1-methylpiperidin-4-yl)acetic acid;2-(1-methylpiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]acetamide;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-amine
CID 161053311
(2S)-N-[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-methoxypropanamide
CID 129251128
2-(1-methylpiperidin-4-yl)-N-[1-[4-methyl-8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide
CID 137424879
2-(1-methylpiperidin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 110860768

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide?
The IUPAC name of 2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide (CID 129251043) is 2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide is C[C@@H]1CNC[C@](NC(=O)CC2CCN(C)C2)(c2ccc(C(F)(F)F)c3nccnc23)C1.
What is the InChIKey of 2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide?
The InChIKey is PPBRDNCEXUKRIB-KMXFRGQCSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-14-10-21(13-26-11-14,29-18(31)9-15-5-8-30(2)12-15)16-3-4-17(22(23,24)25)20-19(16)27-6-7-28-20/h3-4,6-7,14-15,26H,5,8-13H2,1-2H3,(H,29,31)/t14-,15?,21-/m0/s1.
What are the key properties of 2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide?
2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide has a molecular weight of 435.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 129251043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).