difluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide

C34H43F5N4O6 — CID 162437888

IUPACdifluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(F)cc1.COc1cc(F)c(C(CC=O)CN(C)/C(C=O)=C/C=C\N(C)CCN2CC3(COC3)C2)c(F)c1.OC(F)F
InChIInChI=1S/C25H33F2N3O4.C8H8FNO.CH2F2O/c1-28(8-9-30-15-25(16-30)17-34-18-25)7-4-5-20(14-32)29(2)13-19(6-10-31)24-22(26)11-21(33-3)12-23(24)27;1-10-8(11)6-2-4-7(9)5-3-6;2-1(3)4/h4-5,7,10-12,14,19H,6,8-9,13,15-18H2,1-3H3;2-5H,1H3,(H,10,11);1,4H/b7-4-,20-5+;;
InChIKeyVLJGRPGSUUSPKM-PUYXKLLOSA-N
MW698.73 g/mol
LogP3.82
Rot. Bonds14

About difluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide

difluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide (PubChem CID 162437888) has the molecular formula C34H43F5N4O6 and a molecular weight of 698.73 g/mol. Its IUPAC name is difluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Namedifluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide
PubChem CID162437888
Molecular FormulaC34H43F5N4O6
Molecular Weight698.73 g/mol
Exact Mass698.31
IUPAC Namedifluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(F)cc1.COc1cc(F)c(C(CC=O)CN(C)/C(C=O)=C/C=C\N(C)CCN2CC3(COC3)C2)c(F)c1.OC(F)F
InChIInChI=1S/C25H33F2N3O4.C8H8FNO.CH2F2O/c1-28(8-9-30-15-25(16-30)17-34-18-25)7-4-5-20(14-32)29(2)13-19(6-10-31)24-22(26)11-21(33-3)12-23(24)27;1-10-8(11)6-2-4-7(9)5-3-6;2-1(3)4/h4-5,7,10-12,14,19H,6,8-9,13,15-18H2,1-3H3;2-5H,1H3,(H,10,11);1,4H/b7-4-,20-5+;;
InChIKeyVLJGRPGSUUSPKM-PUYXKLLOSA-N
XLogP3.82
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.73
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of difluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide?
The IUPAC name of difluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide (CID 162437888) is difluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide.
What is the SMILES notation for difluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide?
The canonical SMILES for difluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide is CNC(=O)c1ccc(F)cc1.COc1cc(F)c(C(CC=O)CN(C)/C(C=O)=C/C=C\N(C)CCN2CC3(COC3)C2)c(F)c1.OC(F)F.
What is the InChIKey of difluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide?
The InChIKey is VLJGRPGSUUSPKM-PUYXKLLOSA-N. The full InChI is InChI=1S/C25H33F2N3O4.C8H8FNO.CH2F2O/c1-28(8-9-30-15-25(16-30)17-34-18-25)7-4-5-20(14-32)29(2)13-19(6-10-31)24-22(26)11-21(33-3)12-23(24)27;1-10-8(11)6-2-4-7(9)5-3-6;2-1(3)4/h4-5,7,10-12,14,19H,6,8-9,13,15-18H2,1-3H3;2-5H,1H3,(H,10,11);1,4H/b7-4-,20-5+;;.
What are the key properties of difluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide?
difluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide has a molecular weight of 698.73 g/mol, XLogP of 3.82, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethanol;(2E,4Z)-2-[[2-(2,6-difluoro-4-methoxyphenyl)-4-oxobutyl]-methylamino]-5-[methyl-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]amino]penta-2,4-dienal;4-fluoro-N-methylbenzamide is sourced from PubChem (CID 162437888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).