ethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate

C21H26F2N2O4 — CID 59168701

IUPACethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26F2N2O4/c1-2-28-18(26)21(22,23)29-17-5-3-16(4-6-17)24-19(27)25-20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H2,24,25,27)
InChIKeyQWYPEONWQUKGEE-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.31
Rot. Bonds6

About ethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate

ethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate (PubChem CID 59168701) has the molecular formula C21H26F2N2O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate
PubChem CID59168701
Molecular FormulaC21H26F2N2O4
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Nameethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26F2N2O4/c1-2-28-18(26)21(22,23)29-17-5-3-16(4-6-17)24-19(27)25-20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H2,24,25,27)
InChIKeyQWYPEONWQUKGEE-UHFFFAOYSA-N
XLogP4.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate (CID 59168701) is ethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate is CCOC(=O)C(F)(F)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of ethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate?
The InChIKey is QWYPEONWQUKGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O4/c1-2-28-18(26)21(22,23)29-17-5-3-16(4-6-17)24-19(27)25-20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H2,24,25,27).
What are the key properties of ethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate?
ethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate has a molecular weight of 408.45 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-adamantylcarbamoylamino)phenoxy]-2,2-difluoroacetate is sourced from PubChem (CID 59168701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).