[(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

C31H32F6N4O4 — CID 90279094

IUPAC[(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
SMILESNC(=O)[C@@H](Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C31H32F6N4O4/c32-20-6-1-4-18(12-20)27(19-5-2-7-21(33)13-19)28(29(38)42)41-26-9-3-8-25(34)24(26)11-10-23-14-39-22(15-44-23)16-45-30(43)40-17-31(35,36)37/h1-9,12-13,22-23,27-28,39,41H,10-11,14-17H2,(H2,38,42)(H,40,43)/t22-,23+,28-/m0/s1
InChIKeyRCCLXDBTKOXFAG-JWZKTCGFSA-N
MW638.61 g/mol
LogP4.78
Rot. Bonds12

About [(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

[(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 (PubChem CID 90279094) has the molecular formula C31H32F6N4O4 and a molecular weight of 638.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90279094
Molecular FormulaC31H32F6N4O4
Molecular Weight638.61 g/mol
Exact Mass638.23
IUPAC Name[(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
SMILESNC(=O)[C@@H](Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C31H32F6N4O4/c32-20-6-1-4-18(12-20)27(19-5-2-7-21(33)13-19)28(29(38)42)41-26-9-3-8-25(34)24(26)11-10-23-14-39-22(15-44-23)16-45-30(43)40-17-31(35,36)37/h1-9,12-13,22-23,27-28,39,41H,10-11,14-17H2,(H2,38,42)(H,40,43)/t22-,23+,28-/m0/s1
InChIKeyRCCLXDBTKOXFAG-JWZKTCGFSA-N
XLogP4.78
TPSA114.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.61
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90279348
[(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,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
methyl N-[(1R,2S)-1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 86578174
[(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-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 122626187
methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 90287479
[(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
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-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73438181
[(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90278992
methyl N-[(1S,2S)-1-(3-chlorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 86578406

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is NC(=O)[C@@H](Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of [(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?
The InChIKey is RCCLXDBTKOXFAG-JWZKTCGFSA-N. The full InChI is InChI=1S/C31H32F6N4O4/c32-20-6-1-4-18(12-20)27(19-5-2-7-21(33)13-19)28(29(38)42)41-26-9-3-8-25(34)24(26)11-10-23-14-39-22(15-44-23)16-45-30(43)40-17-31(35,36)37/h1-9,12-13,22-23,27-28,39,41H,10-11,14-17H2,(H2,38,42)(H,40,43)/t22-,23+,28-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 638.61 g/mol, XLogP of 4.78, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90279094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).