(E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one

C42H49F2N4O8+ — CID 170242777

IUPAC(E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one
SMILESC#CCOCCOCCOCC(F)(F)c1ccc(OC2CCN(C(=O)/C=C/[n+]3ccc(OC4CCN(C(=O)C=C)CC4)nc3-c3ccccc3OC)CC2)cc1
InChIInChI=1S/C42H49F2N4O8/c1-4-26-52-27-28-53-29-30-54-31-42(43,44)32-10-12-33(13-11-32)55-34-14-22-47(23-15-34)40(50)19-25-48-24-18-38(45-41(48)36-8-6-7-9-37(36)51-3)56-35-16-20-46(21-17-35)39(49)5-2/h1,5-13,18-19,24-25,34-35H,2,14-17,20-23,26-31H2,3H3/q+1/b25-19+
InChIKeyYFTMLMBNGCDDNE-NCELDCMTSA-N
MW775.87 g/mol
LogP4.92
Rot. Bonds19

About (E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one

(E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one (PubChem CID 170242777) has the molecular formula C42H49F2N4O8+ and a molecular weight of 775.87 g/mol. Its IUPAC name is (E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one
PubChem CID170242777
Molecular FormulaC42H49F2N4O8+
Molecular Weight775.87 g/mol
Exact Mass775.35
IUPAC Name(E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one
SMILESC#CCOCCOCCOCC(F)(F)c1ccc(OC2CCN(C(=O)/C=C/[n+]3ccc(OC4CCN(C(=O)C=C)CC4)nc3-c3ccccc3OC)CC2)cc1
InChIInChI=1S/C42H49F2N4O8/c1-4-26-52-27-28-53-29-30-54-31-42(43,44)32-10-12-33(13-11-32)55-34-14-22-47(23-15-34)40(50)19-25-48-24-18-38(45-41(48)36-8-6-7-9-37(36)51-3)56-35-16-20-46(21-17-35)39(49)5-2/h1,5-13,18-19,24-25,34-35H,2,14-17,20-23,26-31H2,3H3/q+1/b25-19+
InChIKeyYFTMLMBNGCDDNE-NCELDCMTSA-N
XLogP4.92
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500775.87
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one (CID 170242777) is (E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one is C#CCOCCOCCOCC(F)(F)c1ccc(OC2CCN(C(=O)/C=C/[n+]3ccc(OC4CCN(C(=O)C=C)CC4)nc3-c3ccccc3OC)CC2)cc1.
What is the InChIKey of (E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one?
The InChIKey is YFTMLMBNGCDDNE-NCELDCMTSA-N. The full InChI is InChI=1S/C42H49F2N4O8/c1-4-26-52-27-28-53-29-30-54-31-42(43,44)32-10-12-33(13-11-32)55-34-14-22-47(23-15-34)40(50)19-25-48-24-18-38(45-41(48)36-8-6-7-9-37(36)51-3)56-35-16-20-46(21-17-35)39(49)5-2/h1,5-13,18-19,24-25,34-35H,2,14-17,20-23,26-31H2,3H3/q+1/b25-19+.
What are the key properties of (E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one?
(E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one has a molecular weight of 775.87 g/mol, XLogP of 4.92, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-[1,1-difluoro-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]phenoxy]piperidin-1-yl]-3-[2-(2-methoxyphenyl)-4-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-1-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170242777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).