[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate

C26H27F2NO4 — CID 2432351

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C26H27F2NO4/c27-24(28)33-21-8-6-20(7-9-21)29-22(30)15-32-23(31)26-13-17-10-18(14-26)12-25(11-17,16-26)19-4-2-1-3-5-19/h1-9,17-18,24H,10-16H2,(H,29,30)/t17-,18+,25?,26?
InChIKeyPQJRYYZKNMVFAE-LJQDGHHOSA-N
MW455.50 g/mol
LogP5.31
Rot. Bonds7

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate (PubChem CID 2432351) has the molecular formula C26H27F2NO4 and a molecular weight of 455.50 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
PubChem CID2432351
Molecular FormulaC26H27F2NO4
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C26H27F2NO4/c27-24(28)33-21-8-6-20(7-9-21)29-22(30)15-32-23(31)26-13-17-10-18(14-26)12-25(11-17,16-26)19-4-2-1-3-5-19/h1-9,17-18,24H,10-16H2,(H,29,30)/t17-,18+,25?,26?
InChIKeyPQJRYYZKNMVFAE-LJQDGHHOSA-N
XLogP5.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
CID 98286596
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98289795
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408244
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 3884342
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98431869
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 3374560
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 26002838
methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 2451896
[2-(4-carbamoylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3894790
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate (CID 2432351) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate is O=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The InChIKey is PQJRYYZKNMVFAE-LJQDGHHOSA-N. The full InChI is InChI=1S/C26H27F2NO4/c27-24(28)33-21-8-6-20(7-9-21)29-22(30)15-32-23(31)26-13-17-10-18(14-26)12-25(11-17,16-26)19-4-2-1-3-5-19/h1-9,17-18,24H,10-16H2,(H,29,30)/t17-,18+,25?,26?.
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate has a molecular weight of 455.50 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate is sourced from PubChem (CID 2432351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).