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

C32H36F3N5O6 — CID 144589125

IUPACmethyl 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
SMILESCOC(=O)NC(C(=O)Nc1cnccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H36F3N5O6/c1-44-31(43)40-28(27(22-8-4-2-5-9-22)23-10-6-3-7-11-23)29(41)39-26-17-36-15-14-21(26)12-13-25-16-37-24(18-45-25)19-46-30(42)38-20-32(33,34)35/h2-11,14-15,17,24-25,27-28,37H,12-13,16,18-20H2,1H3,(H,38,42)(H,39,41)(H,40,43)/t24-,25+,28?/m0/s1
InChIKeyZVILYGXWAYKXKZ-UJAFYSHSSA-N
MW643.66 g/mol
LogP4.15
Rot. Bonds12

About 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

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 (PubChem CID 144589125) has the molecular formula C32H36F3N5O6 and a molecular weight of 643.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID144589125
Molecular FormulaC32H36F3N5O6
Molecular Weight643.66 g/mol
Exact Mass643.26
IUPAC Namemethyl 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
SMILESCOC(=O)NC(C(=O)Nc1cnccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H36F3N5O6/c1-44-31(43)40-28(27(22-8-4-2-5-9-22)23-10-6-3-7-11-23)29(41)39-26-17-36-15-14-21(26)12-13-25-16-37-24(18-45-25)19-46-30(42)38-20-32(33,34)35/h2-11,14-15,17,24-25,27-28,37H,12-13,16,18-20H2,1H3,(H,38,42)(H,39,41)(H,40,43)/t24-,25+,28?/m0/s1
InChIKeyZVILYGXWAYKXKZ-UJAFYSHSSA-N
XLogP4.15
TPSA139.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.66
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate
CID 86578335
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-[(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-[(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
methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 118163275
methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
CID 86578300
[(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-(3,3-diphenylpropanoylamino)-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73438343
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)NC(C(=O)Nc1cnccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZVILYGXWAYKXKZ-UJAFYSHSSA-N. The full InChI is InChI=1S/C32H36F3N5O6/c1-44-31(43)40-28(27(22-8-4-2-5-9-22)23-10-6-3-7-11-23)29(41)39-26-17-36-15-14-21(26)12-13-25-16-37-24(18-45-25)19-46-30(42)38-20-32(33,34)35/h2-11,14-15,17,24-25,27-28,37H,12-13,16,18-20H2,1H3,(H,38,42)(H,39,41)(H,40,43)/t24-,25+,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 643.66 g/mol, XLogP of 4.15, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144589125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).