[(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine

C35H44F8N4O5 — CID 144589298

IUPAC[(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine
SMILESCN.CNCC(F)(F)F.CNc1cccc(F)c1CC[C@@H]1CN[C@H](COC=O)CO1.O=CC[C@H](c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H12F4O2.C15H21FN2O3.C3H6F3N.CH5N/c17-13-5-1-11(2-6-13)15(9-10-21)12-3-7-14(8-4-12)22-16(18,19)20;1-17-15-4-2-3-14(16)13(15)6-5-12-7-18-11(9-21-12)8-20-10-19;1-7-2-3(4,5)6;1-2/h1-8,10,15H,9H2;2-4,10-12,17-18H,5-9H2,1H3;7H,2H2,1H3;2H2,1H3/t15-;11-,12-;;/m11../s1
InChIKeyBDSPMQXWAPKWLV-BYQRBQJESA-N
MW752.74 g/mol
LogP6.12
Rot. Bonds13

About [(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine

[(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine (PubChem CID 144589298) has the molecular formula C35H44F8N4O5 and a molecular weight of 752.74 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine
PubChem CID144589298
Molecular FormulaC35H44F8N4O5
Molecular Weight752.74 g/mol
Exact Mass752.32
IUPAC Name[(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine
SMILESCN.CNCC(F)(F)F.CNc1cccc(F)c1CC[C@@H]1CN[C@H](COC=O)CO1.O=CC[C@H](c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H12F4O2.C15H21FN2O3.C3H6F3N.CH5N/c17-13-5-1-11(2-6-13)15(9-10-21)12-3-7-14(8-4-12)22-16(18,19)20;1-17-15-4-2-3-14(16)13(15)6-5-12-7-18-11(9-21-12)8-20-10-19;1-7-2-3(4,5)6;1-2/h1-8,10,15H,9H2;2-4,10-12,17-18H,5-9H2,1H3;7H,2H2,1H3;2H2,1H3/t15-;11-,12-;;/m11../s1
InChIKeyBDSPMQXWAPKWLV-BYQRBQJESA-N
XLogP6.12
TPSA123.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.74
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine with MolForge

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Related Compounds

[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluoro-phenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate
CID 73438233
[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73438511
methyl N-[(1S)-1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxo-ethyl]carbamate
CID 86577852
methyl N-[(1S,2R)-1-[[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamoyl]-2-(3-methoxyphenyl)-2-phenyl-ethyl]carbamate
CID 86577853
methyl N-[(1S)-1-[(R)-(4-fluorophenyl)-(3-methoxyphenyl)methyl]-2-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxo-ethyl]carbamate
CID 86577854
[(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86577882
[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluoro-phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86577957
[(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluoro-phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578132
[(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenyl-propanoyl]amino]-6-fluoro-phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578171
(betaS)-4-Fluoro-N-(3-fluoro-2-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-[2-(trifluoromethoxy)phenyl]-L-phenylalaninamide
CID 86578199
[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]amino]-6-fluoro-phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578205
[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluoro-phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578206

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine?
The IUPAC name of [(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine (CID 144589298) is [(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine.
What is the SMILES notation for [(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine?
The canonical SMILES for [(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine is CN.CNCC(F)(F)F.CNc1cccc(F)c1CC[C@@H]1CN[C@H](COC=O)CO1.O=CC[C@H](c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine?
The InChIKey is BDSPMQXWAPKWLV-BYQRBQJESA-N. The full InChI is InChI=1S/C16H12F4O2.C15H21FN2O3.C3H6F3N.CH5N/c17-13-5-1-11(2-6-13)15(9-10-21)12-3-7-14(8-4-12)22-16(18,19)20;1-17-15-4-2-3-14(16)13(15)6-5-12-7-18-11(9-21-12)8-20-10-19;1-7-2-3(4,5)6;1-2/h1-8,10,15H,9H2;2-4,10-12,17-18H,5-9H2,1H3;7H,2H2,1H3;2H2,1H3/t15-;11-,12-;;/m11../s1.
What are the key properties of [(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine?
[(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine has a molecular weight of 752.74 g/mol, XLogP of 6.12, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine is sourced from PubChem (CID 144589298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).