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

C32H33ClF5N5O6 — CID 86578369

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(Cl)cc1)c1ccnc(F)c1
InChIInChI=1S/C32H33ClF5N5O6/c1-47-31(46)43-28(27(18-5-7-20(33)8-6-18)19-11-12-39-26(35)13-19)29(44)42-25-4-2-3-24(34)23(25)10-9-22-14-40-21(15-48-22)16-49-30(45)41-17-32(36,37)38/h2-8,11-13,21-22,27-28,40H,9-10,14-17H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t21-,22+,27-,28-/m0/s1
InChIKeyGJFIVMMZWLBGPH-DEQMQSMYSA-N
MW714.09 g/mol
LogP5.09
Rot. Bonds12

About 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

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 (PubChem CID 86578369) has the molecular formula C32H33ClF5N5O6 and a molecular weight of 714.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID86578369
Molecular FormulaC32H33ClF5N5O6
Molecular Weight714.09 g/mol
Exact Mass713.20
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(Cl)cc1)c1ccnc(F)c1
InChIInChI=1S/C32H33ClF5N5O6/c1-47-31(46)43-28(27(18-5-7-20(33)8-6-18)19-11-12-39-26(35)13-19)29(44)42-25-4-2-3-24(34)23(25)10-9-22-14-40-21(15-48-22)16-49-30(45)41-17-32(36,37)38/h2-8,11-13,21-22,27-28,40H,9-10,14-17H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t21-,22+,27-,28-/m0/s1
InChIKeyGJFIVMMZWLBGPH-DEQMQSMYSA-N
XLogP5.09
TPSA139.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.09
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 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-[(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-(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
[(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
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
[(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
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-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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(Cl)cc1)c1ccnc(F)c1.
What is the InChIKey of 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?
The InChIKey is GJFIVMMZWLBGPH-DEQMQSMYSA-N. The full InChI is InChI=1S/C32H33ClF5N5O6/c1-47-31(46)43-28(27(18-5-7-20(33)8-6-18)19-11-12-39-26(35)13-19)29(44)42-25-4-2-3-24(34)23(25)10-9-22-14-40-21(15-48-22)16-49-30(45)41-17-32(36,37)38/h2-8,11-13,21-22,27-28,40H,9-10,14-17H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t21-,22+,27-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 714.09 g/mol, XLogP of 5.09, 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-(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 is sourced from PubChem (CID 86578369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).