N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide

C42H52F6N10O4 — CID 129250938

IUPACN-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide
SMILESC[C@@H]1CNC[C@](NC(=O)CN2CCOCC2)(c2ccc(C(F)(F)F)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)CN2CCOCC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1
InChIInChI=1S/2C21H26F3N5O2/c1-14-10-15(27-18(30)13-28-6-8-31-9-7-28)12-29(11-14)17-3-2-16(21(22,23)24)19-20(17)26-5-4-25-19;1-14-10-20(13-25-11-14,28-17(30)12-29-6-8-31-9-7-29)15-2-3-16(21(22,23)24)19-18(15)26-4-5-27-19/h2-5,14-15H,6-13H2,1H3,(H,27,30);2-5,14,25H,6-13H2,1H3,(H,28,30)/t14-,15+;14-,20-/m00/s1
InChIKeyWCTFRWBQNXQKDJ-AYTRXGGQSA-N
MW874.93 g/mol
LogP4.23
Rot. Bonds8

About N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide

N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide (PubChem CID 129250938) has the molecular formula C42H52F6N10O4 and a molecular weight of 874.93 g/mol. Its IUPAC name is N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide
PubChem CID129250938
Molecular FormulaC42H52F6N10O4
Molecular Weight874.93 g/mol
Exact Mass874.41
IUPAC NameN-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide
SMILESC[C@@H]1CNC[C@](NC(=O)CN2CCOCC2)(c2ccc(C(F)(F)F)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)CN2CCOCC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1
InChIInChI=1S/2C21H26F3N5O2/c1-14-10-15(27-18(30)13-28-6-8-31-9-7-28)12-29(11-14)17-3-2-16(21(22,23)24)19-20(17)26-5-4-25-19;1-14-10-20(13-25-11-14,28-17(30)12-29-6-8-31-9-7-29)15-2-3-16(21(22,23)24)19-18(15)26-4-5-27-19/h2-5,14-15H,6-13H2,1H3,(H,27,30);2-5,14,25H,6-13H2,1H3,(H,28,30)/t14-,15+;14-,20-/m00/s1
InChIKeyWCTFRWBQNXQKDJ-AYTRXGGQSA-N
XLogP4.23
TPSA149.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.93
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide (CID 129250938) is N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide is C[C@@H]1CNC[C@](NC(=O)CN2CCOCC2)(c2ccc(C(F)(F)F)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)CN2CCOCC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.
What is the InChIKey of N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide?
The InChIKey is WCTFRWBQNXQKDJ-AYTRXGGQSA-N. The full InChI is InChI=1S/2C21H26F3N5O2/c1-14-10-15(27-18(30)13-28-6-8-31-9-7-28)12-29(11-14)17-3-2-16(21(22,23)24)19-20(17)26-5-4-25-19;1-14-10-20(13-25-11-14,28-17(30)12-29-6-8-31-9-7-29)15-2-3-16(21(22,23)24)19-18(15)26-4-5-27-19/h2-5,14-15H,6-13H2,1H3,(H,27,30);2-5,14,25H,6-13H2,1H3,(H,28,30)/t14-,15+;14-,20-/m00/s1.
What are the key properties of N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide?
N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide has a molecular weight of 874.93 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide;N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 129250938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).