N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

C33H34F8N4O2 — CID 59215891

IUPACN-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1-c1cc(N2C[C@H]3COCCN3C[C@H]2CF)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H34F8N4O2/c1-19-9-23(35)5-6-26(19)27-13-29(45-17-25-18-47-8-7-44(25)16-24(45)14-34)42-15-28(27)43(4)30(46)31(2,3)20-10-21(32(36,37)38)12-22(11-20)33(39,40)41/h5-6,9-13,15,24-25H,7-8,14,16-18H2,1-4H3/t24-,25+/m1/s1
InChIKeyLDWBZVATRDPTIN-RPBOFIJWSA-N
MW670.65 g/mol
LogP7.03
Rot. Bonds6

About N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 59215891) has the molecular formula C33H34F8N4O2 and a molecular weight of 670.65 g/mol. Its IUPAC name is N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
PubChem CID59215891
Molecular FormulaC33H34F8N4O2
Molecular Weight670.65 g/mol
Exact Mass670.26
IUPAC NameN-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1-c1cc(N2C[C@H]3COCCN3C[C@H]2CF)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H34F8N4O2/c1-19-9-23(35)5-6-26(19)27-13-29(45-17-25-18-47-8-7-44(25)16-24(45)14-34)42-15-28(27)43(4)30(46)31(2,3)20-10-21(32(36,37)38)12-22(11-20)33(39,40)41/h5-6,9-13,15,24-25H,7-8,14,16-18H2,1-4H3/t24-,25+/m1/s1
InChIKeyLDWBZVATRDPTIN-RPBOFIJWSA-N
XLogP7.03
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.65
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide with MolForge

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Related Compounds

N-[6-[(7R,9aR)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 59215881
N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride
CID 86642510
N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 58375768
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[7-(methoxymethyl)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 73230359
N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 149492990
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87306136
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87304884
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 86597702
N-[6-(4-aminopiperidin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 86597679
[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate
CID 87304236
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide;hydrochloride
CID 18403358
N-[6-[(2S)-2-[(1S)-1-amino-2-oxopropyl]pyrrolidin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 174511526

Frequently Asked Questions

What is the IUPAC name of N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The IUPAC name of N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 59215891) is N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The canonical SMILES for N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(N2C[C@H]3COCCN3C[C@H]2CF)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The InChIKey is LDWBZVATRDPTIN-RPBOFIJWSA-N. The full InChI is InChI=1S/C33H34F8N4O2/c1-19-9-23(35)5-6-26(19)27-13-29(45-17-25-18-47-8-7-44(25)16-24(45)14-34)42-15-28(27)43(4)30(46)31(2,3)20-10-21(32(36,37)38)12-22(11-20)33(39,40)41/h5-6,9-13,15,24-25H,7-8,14,16-18H2,1-4H3/t24-,25+/m1/s1.
What are the key properties of N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 670.65 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 59215891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).