N-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide

C50H60FN5O8 — CID 177202128

IUPACN-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide
SMILESC=CNC=O.CCCC(C)N(C)C(=O)c1c(C=O)cccc1NCCOCCOCCCc1cccc(CNC(=O)c2ccc3c(Oc4ccc(CF)cc4)cccc3c2)c1.NC=O
InChIInChI=1S/C46H52FN3O6.C3H5NO.CH3NO/c1-4-9-33(2)50(3)46(53)44-39(32-51)14-6-15-42(44)48-23-25-55-27-26-54-24-8-12-34-10-5-11-36(28-34)31-49-45(52)38-19-22-41-37(29-38)13-7-16-43(41)56-40-20-17-35(30-47)18-21-40;1-2-4-3-5;2-1-3/h5-7,10-11,13-22,28-29,32-33,48H,4,8-9,12,23-27,30-31H2,1-3H3,(H,49,52);2-3H,1H2,(H,4,5);1H,(H2,2,3)
InChIKeyREYKBKMTUKCMIW-UHFFFAOYSA-N
MW878.06 g/mol
LogP8.16
Rot. Bonds24

About N-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide

N-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide (PubChem CID 177202128) has the molecular formula C50H60FN5O8 and a molecular weight of 878.06 g/mol. Its IUPAC name is N-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide.

Molecular Properties

Compound NameN-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide
PubChem CID177202128
Molecular FormulaC50H60FN5O8
Molecular Weight878.06 g/mol
Exact Mass877.44
IUPAC NameN-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide
SMILESC=CNC=O.CCCC(C)N(C)C(=O)c1c(C=O)cccc1NCCOCCOCCCc1cccc(CNC(=O)c2ccc3c(Oc4ccc(CF)cc4)cccc3c2)c1.NC=O
InChIInChI=1S/C46H52FN3O6.C3H5NO.CH3NO/c1-4-9-33(2)50(3)46(53)44-39(32-51)14-6-15-42(44)48-23-25-55-27-26-54-24-8-12-34-10-5-11-36(28-34)31-49-45(52)38-19-22-41-37(29-38)13-7-16-43(41)56-40-20-17-35(30-47)18-21-40;1-2-4-3-5;2-1-3/h5-7,10-11,13-22,28-29,32-33,48H,4,8-9,12,23-27,30-31H2,1-3H3,(H,49,52);2-3H,1H2,(H,4,5);1H,(H2,2,3)
InChIKeyREYKBKMTUKCMIW-UHFFFAOYSA-N
XLogP8.16
TPSA178.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.06
LogP ≤ 58.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide?
The IUPAC name of N-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide (CID 177202128) is N-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide.
What is the SMILES notation for N-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide?
The canonical SMILES for N-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide is C=CNC=O.CCCC(C)N(C)C(=O)c1c(C=O)cccc1NCCOCCOCCCc1cccc(CNC(=O)c2ccc3c(Oc4ccc(CF)cc4)cccc3c2)c1.NC=O.
What is the InChIKey of N-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide?
The InChIKey is REYKBKMTUKCMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52FN3O6.C3H5NO.CH3NO/c1-4-9-33(2)50(3)46(53)44-39(32-51)14-6-15-42(44)48-23-25-55-27-26-54-24-8-12-34-10-5-11-36(28-34)31-49-45(52)38-19-22-41-37(29-38)13-7-16-43(41)56-40-20-17-35(30-47)18-21-40;1-2-4-3-5;2-1-3/h5-7,10-11,13-22,28-29,32-33,48H,4,8-9,12,23-27,30-31H2,1-3H3,(H,49,52);2-3H,1H2,(H,4,5);1H,(H2,2,3).
What are the key properties of N-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide?
N-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide has a molecular weight of 878.06 g/mol, XLogP of 8.16, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenylformamide;5-[4-(fluoromethyl)phenoxy]-N-[[3-[3-[2-[2-[3-formyl-2-[methyl(pentan-2-yl)carbamoyl]anilino]ethoxy]ethoxy]propyl]phenyl]methyl]naphthalene-2-carboxamide;formamide is sourced from PubChem (CID 177202128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).