ethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one

C24H43FN4O3 — CID 143848010

IUPACethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESC/C=C\C(OCC1CC(C)N(CC(O)Cn2nc(C)n(C)c2=O)C(CC)C1)=C(/C)F.CC
InChIInChI=1S/C22H37FN4O3.C2H6/c1-7-9-21(16(4)23)30-14-18-10-15(3)26(19(8-2)11-18)12-20(28)13-27-22(29)25(6)17(5)24-27;1-2/h7,9,15,18-20,28H,8,10-14H2,1-6H3;1-2H3/b9-7-,21-16-;
InChIKeyRSAZXYYPHQKORA-ZJTFNULZSA-N
MW454.63 g/mol
LogP3.95
Rot. Bonds9

About ethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one

ethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 143848010) has the molecular formula C24H43FN4O3 and a molecular weight of 454.63 g/mol. Its IUPAC name is ethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Nameethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID143848010
Molecular FormulaC24H43FN4O3
Molecular Weight454.63 g/mol
Exact Mass454.33
IUPAC Nameethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESC/C=C\C(OCC1CC(C)N(CC(O)Cn2nc(C)n(C)c2=O)C(CC)C1)=C(/C)F.CC
InChIInChI=1S/C22H37FN4O3.C2H6/c1-7-9-21(16(4)23)30-14-18-10-15(3)26(19(8-2)11-18)12-20(28)13-27-22(29)25(6)17(5)24-27;1-2/h7,9,15,18-20,28H,8,10-14H2,1-6H3;1-2H3/b9-7-,21-16-;
InChIKeyRSAZXYYPHQKORA-ZJTFNULZSA-N
XLogP3.95
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.63
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of ethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one (CID 143848010) is ethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for ethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for ethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one is C/C=C\C(OCC1CC(C)N(CC(O)Cn2nc(C)n(C)c2=O)C(CC)C1)=C(/C)F.CC.
What is the InChIKey of ethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is RSAZXYYPHQKORA-ZJTFNULZSA-N. The full InChI is InChI=1S/C22H37FN4O3.C2H6/c1-7-9-21(16(4)23)30-14-18-10-15(3)26(19(8-2)11-18)12-20(28)13-27-22(29)25(6)17(5)24-27;1-2/h7,9,15,18-20,28H,8,10-14H2,1-6H3;1-2H3/b9-7-,21-16-;.
What are the key properties of ethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one?
ethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 454.63 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-[2-ethyl-4-[[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxymethyl]-6-methylpiperidin-1-yl]-2-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 143848010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).