[3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate

C57H44F12N4O8S2 — CID 162603530

About [3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate

[3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate (PubChem CID 162603530) has the molecular formula C57H44F12N4O8S2 and a molecular weight of 1205.11 g/mol. Its IUPAC name is [3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate.

Molecular Properties

• Compound Name: [3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
• PubChem CID: 162603530
• Molecular Formula: C57H44F12N4O8S2
• Molecular Weight: 1205.11 g/mol
• Exact Mass: 1204.24
• IUPAC Name: [3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
• SMILES: O=C(Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1)OCc1cccc(C2CN(C(=O)/C=C/c3ccc(Sc4cccc(NC(=O)Oc5ccccc5)c4)c(C(F)(F)F)c3C(F)(F)F)CCO2)c1
• InChI: InChI=1S/C57H44F12N4O8S2/c58-54(59,60)48-35(17-21-46(74)72-23-26-78-27-24-72)15-19-44(50(48)56(64,65)66)82-41-13-5-9-38(30-41)70-52(76)80-33-34-7-4-8-37(29-34)43-32-73(25-28-79-43)47(75)22-18-36-16-20-45(51(57(67,68)69)49(36)55(61,62)63)83-42-14-6-10-39(31-42)71-53(77)81-40-11-2-1-3-12-40/h1-22,29-31,43H,23-28,32-33H2,(H,70,76)(H,71,77)/b21-17+,22-18+
• InChIKey: XKROIDVNUCHNBF-KSTNYAOJSA-N
• XLogP: 14.91
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1205.11
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate?

The IUPAC name of [3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate (CID 162603530) is [3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate.

What is the SMILES notation for [3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate?

The canonical SMILES for [3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate is O=C(Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1)OCc1cccc(C2CN(C(=O)/C=C/c3ccc(Sc4cccc(NC(=O)Oc5ccccc5)c4)c(C(F)(F)F)c3C(F)(F)F)CCO2)c1.

What is the InChIKey of [3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate?

The InChIKey is XKROIDVNUCHNBF-KSTNYAOJSA-N. The full InChI is InChI=1S/C57H44F12N4O8S2/c58-54(59,60)48-35(17-21-46(74)72-23-26-78-27-24-72)15-19-44(50(48)56(64,65)66)82-41-13-5-9-38(30-41)70-52(76)80-33-34-7-4-8-37(29-34)43-32-73(25-28-79-43)47(75)22-18-36-16-20-45(51(57(67,68)69)49(36)55(61,62)63)83-42-14-6-10-39(31-42)71-53(77)81-40-11-2-1-3-12-40/h1-22,29-31,43H,23-28,32-33H2,(H,70,76)(H,71,77)/b21-17+,22-18+.

What are the key properties of [3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate?

[3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate has a molecular weight of 1205.11 g/mol, XLogP of 14.91, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(E)-3-[4-[3-(phenoxycarbonylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]morpholin-2-yl]phenyl]methyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 162603530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).