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

C44H58F6N10O3 — CID 161053311

IUPAC2-(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
SMILESCN1CCC(CC(=O)O)CC1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3nccnc23)C[C@@H]1N.C[C@@H]1CN(c2ccc(C(F)(F)F)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C)CC1
InChIInChI=1S/C22H28F3N5O.C14H15F3N4.C8H15NO2/c1-14-12-30(13-17(14)28-19(31)11-15-5-9-29(2)10-6-15)18-4-3-16(22(23,24)25)20-21(18)27-8-7-26-20;1-8-6-21(7-10(8)18)11-3-2-9(14(15,16)17)12-13(11)20-5-4-19-12;1-9-4-2-7(3-5-9)6-8(10)11/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3,(H,28,31);2-5,8,10H,6-7,18H2,1H3;7H,2-6H2,1H3,(H,10,11)/t14-,17+;8-,10+;/m11./s1
InChIKeyUCKPEDVVLBNACI-HIVFUJMASA-N
MW889.00 g/mol
LogP6.56
Rot. Bonds7

About 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

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 (PubChem CID 161053311) has the molecular formula C44H58F6N10O3 and a molecular weight of 889.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID161053311
Molecular FormulaC44H58F6N10O3
Molecular Weight889.00 g/mol
Exact Mass888.46
IUPAC Name2-(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
SMILESCN1CCC(CC(=O)O)CC1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3nccnc23)C[C@@H]1N.C[C@@H]1CN(c2ccc(C(F)(F)F)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C)CC1
InChIInChI=1S/C22H28F3N5O.C14H15F3N4.C8H15NO2/c1-14-12-30(13-17(14)28-19(31)11-15-5-9-29(2)10-6-15)18-4-3-16(22(23,24)25)20-21(18)27-8-7-26-20;1-8-6-21(7-10(8)18)11-3-2-9(14(15,16)17)12-13(11)20-5-4-19-12;1-9-4-2-7(3-5-9)6-8(10)11/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3,(H,28,31);2-5,8,10H,6-7,18H2,1H3;7H,2-6H2,1H3,(H,10,11)/t14-,17+;8-,10+;/m11./s1
InChIKeyUCKPEDVVLBNACI-HIVFUJMASA-N
XLogP6.56
TPSA156.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.00
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

2-(1-methylpyrrolidin-3-yl)-N-[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide
CID 142520349
N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3S)-1-methylpyrrolidin-3-yl]acetamide
CID 137423816
N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide
CID 137423766
2-(1-methylpiperidin-4-yl)-N-[1-[4-methyl-8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide
CID 137424879
N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide
CID 137423882
N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1,4-dimethylpiperidin-4-yl)acetamide;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-methylpyrrolidin-3-yl)acetamide);N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide;methane
CID 158490469
4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
CID 174114905
2-(1-methylazetidin-3-yl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776978
2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241327
2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide
CID 129251043
4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid
CID 137423960
N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide
CID 170237844

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(CC(=O)O)CC1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3nccnc23)C[C@@H]1N.C[C@@H]1CN(c2ccc(C(F)(F)F)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C)CC1.
What is the InChIKey of 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?
The InChIKey is UCKPEDVVLBNACI-HIVFUJMASA-N. The full InChI is InChI=1S/C22H28F3N5O.C14H15F3N4.C8H15NO2/c1-14-12-30(13-17(14)28-19(31)11-15-5-9-29(2)10-6-15)18-4-3-16(22(23,24)25)20-21(18)27-8-7-26-20;1-8-6-21(7-10(8)18)11-3-2-9(14(15,16)17)12-13(11)20-5-4-19-12;1-9-4-2-7(3-5-9)6-8(10)11/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3,(H,28,31);2-5,8,10H,6-7,18H2,1H3;7H,2-6H2,1H3,(H,10,11)/t14-,17+;8-,10+;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 889.00 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161053311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).