[(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C17H22F4N2O3 — CID 122626187

IUPAC[(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESCc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C17H22F4N2O3/c1-11-3-2-4-15(18)14(11)6-5-13-7-22-12(8-25-13)9-26-16(24)23-10-17(19,20)21/h2-4,12-13,22H,5-10H2,1H3,(H,23,24)/t12-,13+/m0/s1
InChIKeyHWYKAUVILDBNNP-QWHCGFSZSA-N
MW378.37 g/mol
LogP2.71
Rot. Bonds6

About [(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 122626187) has the molecular formula C17H22F4N2O3 and a molecular weight of 378.37 g/mol. Its IUPAC name is [(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID122626187
Molecular FormulaC17H22F4N2O3
Molecular Weight378.37 g/mol
Exact Mass378.16
IUPAC Name[(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESCc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C17H22F4N2O3/c1-11-3-2-4-15(18)14(11)6-5-13-7-22-12(8-25-13)9-26-16(24)23-10-17(19,20)21/h2-4,12-13,22H,5-10H2,1H3,(H,23,24)/t12-,13+/m0/s1
InChIKeyHWYKAUVILDBNNP-QWHCGFSZSA-N
XLogP2.71
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene
CID 144589127
[(3S,6R)-6-[2-[2-[[(2S)-1-amino-3,3-bis(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90279094
[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86577848
[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90279079
[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73438181
[(3S,6R)-6-[2-[3-(3,3-diphenylpropanoylamino)-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73438343
methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
CID 90279127
[(3S,6R)-6-[2-[2-[[(2S)-1-(4-chloroanilino)-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90046841
[(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578370
methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(2-fluoro-4-pyridinyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate
CID 86578369
[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-(trifluoromethyl)phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90279351
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90279092

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 122626187) is [(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1.
What is the InChIKey of [(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is HWYKAUVILDBNNP-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22F4N2O3/c1-11-3-2-4-15(18)14(11)6-5-13-7-22-12(8-25-13)9-26-16(24)23-10-17(19,20)21/h2-4,12-13,22H,5-10H2,1H3,(H,23,24)/t12-,13+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 378.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 122626187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).