formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal

C54H84F3N9O9 — CID 168983509

IUPACformaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal
SMILESC=CC=O.C=O.CNCCC1(CCNC(C(N)=O)C(C)C)CN(C)CCO1.COC(C)c1ncccc1/C(=C(/C)CC(C)(C)COC=O)N(CC(F)(F)F)c1ccc(-c2coc(CCCCCCNNC=O)n2)cc1
InChIInChI=1S/C35H46F3N5O5.C15H32N4O2.C3H4O.CH2O/c1-25(19-34(3,4)22-47-24-45)33(29-11-10-17-39-32(29)26(2)46-5)43(21-35(36,37)38)28-15-13-27(14-16-28)30-20-48-31(42-30)12-8-6-7-9-18-40-41-23-44;1-12(2)13(14(16)20)18-8-6-15(5-7-17-3)11-19(4)9-10-21-15;1-2-3-4;1-2/h10-11,13-17,20,23-24,26,40H,6-9,12,18-19,21-22H2,1-5H3,(H,41,44);12-13,17-18H,5-11H2,1-4H3,(H2,16,20);2-3H,1H2;1H2/b33-25+;;;
InChIKeyBLXDJEWLGHVMHN-PLOKIQNLSA-N
MW1060.31 g/mol
LogP7.16
Rot. Bonds31

About formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal

formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal (PubChem CID 168983509) has the molecular formula C54H84F3N9O9 and a molecular weight of 1060.31 g/mol. Its IUPAC name is formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal.

Molecular Properties

Compound Nameformaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal
PubChem CID168983509
Molecular FormulaC54H84F3N9O9
Molecular Weight1060.31 g/mol
Exact Mass1059.63
IUPAC Nameformaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal
SMILESC=CC=O.C=O.CNCCC1(CCNC(C(N)=O)C(C)C)CN(C)CCO1.COC(C)c1ncccc1/C(=C(/C)CC(C)(C)COC=O)N(CC(F)(F)F)c1ccc(-c2coc(CCCCCCNNC=O)n2)cc1
InChIInChI=1S/C35H46F3N5O5.C15H32N4O2.C3H4O.CH2O/c1-25(19-34(3,4)22-47-24-45)33(29-11-10-17-39-32(29)26(2)46-5)43(21-35(36,37)38)28-15-13-27(14-16-28)30-20-48-31(42-30)12-8-6-7-9-18-40-41-23-44;1-12(2)13(14(16)20)18-8-6-15(5-7-17-3)11-19(4)9-10-21-15;1-2-3-4;1-2/h10-11,13-17,20,23-24,26,40H,6-9,12,18-19,21-22H2,1-5H3,(H,41,44);12-13,17-18H,5-11H2,1-4H3,(H2,16,20);2-3H,1H2;1H2/b33-25+;;;
InChIKeyBLXDJEWLGHVMHN-PLOKIQNLSA-N
XLogP7.16
TPSA232.58 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.31
LogP ≤ 57.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal?
The IUPAC name of formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal (CID 168983509) is formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal.
What is the SMILES notation for formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal?
The canonical SMILES for formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal is C=CC=O.C=O.CNCCC1(CCNC(C(N)=O)C(C)C)CN(C)CCO1.COC(C)c1ncccc1/C(=C(/C)CC(C)(C)COC=O)N(CC(F)(F)F)c1ccc(-c2coc(CCCCCCNNC=O)n2)cc1.
What is the InChIKey of formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal?
The InChIKey is BLXDJEWLGHVMHN-PLOKIQNLSA-N. The full InChI is InChI=1S/C35H46F3N5O5.C15H32N4O2.C3H4O.CH2O/c1-25(19-34(3,4)22-47-24-45)33(29-11-10-17-39-32(29)26(2)46-5)43(21-35(36,37)38)28-15-13-27(14-16-28)30-20-48-31(42-30)12-8-6-7-9-18-40-41-23-44;1-12(2)13(14(16)20)18-8-6-15(5-7-17-3)11-19(4)9-10-21-15;1-2-3-4;1-2/h10-11,13-17,20,23-24,26,40H,6-9,12,18-19,21-22H2,1-5H3,(H,41,44);12-13,17-18H,5-11H2,1-4H3,(H2,16,20);2-3H,1H2;1H2/b33-25+;;;.
What are the key properties of formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal?
formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal has a molecular weight of 1060.31 g/mol, XLogP of 7.16, 31 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal is sourced from PubChem (CID 168983509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).