methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate

C32H34ClF4N5O6 — CID 121285318

IUPACmethyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(Cl)cc1)c1cncc(F)c1
InChIInChI=1S/C32H34ClF4N5O6/c1-46-31(45)42-28(27(20-6-9-22(33)10-7-20)21-12-23(34)14-38-13-21)29(43)41-26-5-3-2-4-19(26)8-11-25-15-39-24(16-47-25)17-48-30(44)40-18-32(35,36)37/h2-7,9-10,12-14,24-25,27-28,39H,8,11,15-18H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t24-,25+,27?,28-/m0/s1
InChIKeyXVOKJRYGUMWUDQ-FRRVZVMESA-N
MW696.10 g/mol
LogP4.95
Rot. Bonds12

About methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate

methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (PubChem CID 121285318) has the molecular formula C32H34ClF4N5O6 and a molecular weight of 696.10 g/mol. Its IUPAC name is methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
PubChem CID121285318
Molecular FormulaC32H34ClF4N5O6
Molecular Weight696.10 g/mol
Exact Mass695.21
IUPAC Namemethyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(Cl)cc1)c1cncc(F)c1
InChIInChI=1S/C32H34ClF4N5O6/c1-46-31(45)42-28(27(20-6-9-22(33)10-7-20)21-12-23(34)14-38-13-21)29(43)41-26-5-3-2-4-19(26)8-11-25-15-39-24(16-47-25)17-48-30(44)40-18-32(35,36)37/h2-7,9-10,12-14,24-25,27-28,39H,8,11,15-18H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t24-,25+,27?,28-/m0/s1
InChIKeyXVOKJRYGUMWUDQ-FRRVZVMESA-N
XLogP4.95
TPSA139.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.10
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate with MolForge

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Related Compounds

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
methyl N-[1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]propan-2-yl]carbamate
CID 144589125
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
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
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
2-methylpropyl N-[1,1-bis(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 86578395
[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate
CID 86578335
methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-1-(5-fluoro-3-pyridinyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-[1-(2,2,2-trifluoroethylamino)propa-1,2-dienoxymethyl]morpholin-2-yl]ethyl]anilino]penta-3,4-dien-2-yl]carbamate
CID 90076437
[(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578078
[6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 123384212
[(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
CID 122613728
[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578001

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (CID 121285318) is methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(Cl)cc1)c1cncc(F)c1.
What is the InChIKey of methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The InChIKey is XVOKJRYGUMWUDQ-FRRVZVMESA-N. The full InChI is InChI=1S/C32H34ClF4N5O6/c1-46-31(45)42-28(27(20-6-9-22(33)10-7-20)21-12-23(34)14-38-13-21)29(43)41-26-5-3-2-4-19(26)8-11-25-15-39-24(16-47-25)17-48-30(44)40-18-32(35,36)37/h2-7,9-10,12-14,24-25,27-28,39H,8,11,15-18H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t24-,25+,27?,28-/m0/s1.
What are the key properties of methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate has a molecular weight of 696.10 g/mol, XLogP of 4.95, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is sourced from PubChem (CID 121285318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).