(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide

C72H78F6N6O8S2 — CID 142370068

IUPAC(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
SMILESCCCCOCCOc1ccc(-c2ccc(C(F)(F)F)c(/C=C/C(=O)Nc3ccc([S@@](=O)Cc4c(CCCCCOCCOc5ccc(-c6ccc(C(F)(F)F)c(/C=C/C(=O)Nc7ccc([S@](=O)Cc8c(C)ncn8CCC)cc7)c6)cc5)ncn4CCC)cc3)c2)cc1
InChIInChI=1S/C72H78F6N6O8S2/c1-5-8-39-89-41-43-91-60-25-13-52(14-26-60)54-17-33-65(72(76,77)78)57(45-54)20-36-70(86)82-59-23-31-63(32-24-59)94(88)48-68-66(80-50-84(68)38-7-3)12-10-9-11-40-90-42-44-92-61-27-15-53(16-28-61)55-18-34-64(71(73,74)75)56(46-55)19-35-69(85)81-58-21-29-62(30-22-58)93(87)47-67-51(4)79-49-83(67)37-6-2/h13-36,45-46,49-50H,5-12,37-44,47-48H2,1-4H3,(H,81,85)(H,82,86)/b35-19+,36-20+/t93-,94+/m1/s1
InChIKeyOJVDAFOLXYGCJK-QFOPDISSSA-N
MW1333.57 g/mol
LogP16.50
Rot. Bonds35

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 142370068) has the molecular formula C72H78F6N6O8S2 and a molecular weight of 1333.57 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
PubChem CID142370068
Molecular FormulaC72H78F6N6O8S2
Molecular Weight1333.57 g/mol
Exact Mass1332.52
IUPAC Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
SMILESCCCCOCCOc1ccc(-c2ccc(C(F)(F)F)c(/C=C/C(=O)Nc3ccc([S@@](=O)Cc4c(CCCCCOCCOc5ccc(-c6ccc(C(F)(F)F)c(/C=C/C(=O)Nc7ccc([S@](=O)Cc8c(C)ncn8CCC)cc7)c6)cc5)ncn4CCC)cc3)c2)cc1
InChIInChI=1S/C72H78F6N6O8S2/c1-5-8-39-89-41-43-91-60-25-13-52(14-26-60)54-17-33-65(72(76,77)78)57(45-54)20-36-70(86)82-59-23-31-63(32-24-59)94(88)48-68-66(80-50-84(68)38-7-3)12-10-9-11-40-90-42-44-92-61-27-15-53(16-28-61)55-18-34-64(71(73,74)75)56(46-55)19-35-69(85)81-58-21-29-62(30-22-58)93(87)47-67-51(4)79-49-83(67)37-6-2/h13-36,45-46,49-50H,5-12,37-44,47-48H2,1-4H3,(H,81,85)(H,82,86)/b35-19+,36-20+/t93-,94+/m1/s1
InChIKeyOJVDAFOLXYGCJK-QFOPDISSSA-N
XLogP16.50
TPSA164.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001333.57
LogP ≤ 516.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide (CID 142370068) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2ccc(C(F)(F)F)c(/C=C/C(=O)Nc3ccc([S@@](=O)Cc4c(CCCCCOCCOc5ccc(-c6ccc(C(F)(F)F)c(/C=C/C(=O)Nc7ccc([S@](=O)Cc8c(C)ncn8CCC)cc7)c6)cc5)ncn4CCC)cc3)c2)cc1.
What is the InChIKey of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
The InChIKey is OJVDAFOLXYGCJK-QFOPDISSSA-N. The full InChI is InChI=1S/C72H78F6N6O8S2/c1-5-8-39-89-41-43-91-60-25-13-52(14-26-60)54-17-33-65(72(76,77)78)57(45-54)20-36-70(86)82-59-23-31-63(32-24-59)94(88)48-68-66(80-50-84(68)38-7-3)12-10-9-11-40-90-42-44-92-61-27-15-53(16-28-61)55-18-34-64(71(73,74)75)56(46-55)19-35-69(85)81-58-21-29-62(30-22-58)93(87)47-67-51(4)79-49-83(67)37-6-2/h13-36,45-46,49-50H,5-12,37-44,47-48H2,1-4H3,(H,81,85)(H,82,86)/b35-19+,36-20+/t93-,94+/m1/s1.
What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 1333.57 g/mol, XLogP of 16.50, 35 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 142370068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).