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

C36H36ClF6N5O4 — CID 90076437

About 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

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 (PubChem CID 90076437) has the molecular formula C36H36ClF6N5O4 and a molecular weight of 752.16 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90076437
• Molecular Formula: C36H36ClF6N5O4
• Molecular Weight: 752.16 g/mol
• Exact Mass: 751.24
• IUPAC Name: 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
• SMILES: C=C=C(NCC(F)(F)F)OC[C@@H]1CO[C@H](CCc2c(F)cccc2NC(=C=C)[C@@H](NC(=O)OC)[C@H](c2cncc(F)c2)c2ccc(Cl)c(F)c2)CN1
• InChI: InChI=1S/C36H36ClF6N5O4/c1-4-30(34(48-35(49)50-3)33(22-13-23(38)16-44-15-22)21-9-12-27(37)29(40)14-21)47-31-8-6-7-28(39)26(31)11-10-25-17-45-24(18-51-25)19-52-32(5-2)46-20-36(41,42)43/h6-9,12-16,24-25,33-34,45-47H,1-2,10-11,17-20H2,3H3,(H,48,49)/t24-,25+,33-,34+/m0/s1
• InChIKey: OUPGFYBDCJUJKU-XANTYMJZSA-N
• XLogP: 6.87
• TPSA: 105.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.16
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C=C(NCC(F)(F)F)OC[C@@H]1CO[C@H](CCc2c(F)cccc2NC(=C=C)[C@@H](NC(=O)OC)[C@H](c2cncc(F)c2)c2ccc(Cl)c(F)c2)CN1.

What is the InChIKey of 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?

The InChIKey is OUPGFYBDCJUJKU-XANTYMJZSA-N. The full InChI is InChI=1S/C36H36ClF6N5O4/c1-4-30(34(48-35(49)50-3)33(22-13-23(38)16-44-15-22)21-9-12-27(37)29(40)14-21)47-31-8-6-7-28(39)26(31)11-10-25-17-45-24(18-51-25)19-52-32(5-2)46-20-36(41,42)43/h6-9,12-16,24-25,33-34,45-47H,1-2,10-11,17-20H2,3H3,(H,48,49)/t24-,25+,33-,34+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 752.16 g/mol, XLogP of 6.87, 15 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-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 is sourced from PubChem (CID 90076437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).