(5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide

C26H28Cl2N2O2 — CID 52511314

IUPAC(5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C26H28Cl2N2O2/c1-30(15-22(31)29-23-20(27)8-5-9-21(23)28)24(32)26-13-17-10-18(14-26)12-25(11-17,16-26)19-6-3-2-4-7-19/h2-9,17-18H,10-16H2,1H3,(H,29,31)/t17-,18+,25?,26?
InChIKeyMFQRIWSHWSQKGQ-LJQDGHHOSA-N
MW471.43 g/mol
LogP5.93
Rot. Bonds5

About (5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide

(5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide (PubChem CID 52511314) has the molecular formula C26H28Cl2N2O2 and a molecular weight of 471.43 g/mol. Its IUPAC name is (5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide
PubChem CID52511314
Molecular FormulaC26H28Cl2N2O2
Molecular Weight471.43 g/mol
Exact Mass470.15
IUPAC Name(5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C26H28Cl2N2O2/c1-30(15-22(31)29-23-20(27)8-5-9-21(23)28)24(32)26-13-17-10-18(14-26)12-25(11-17,16-26)19-6-3-2-4-7-19/h2-9,17-18H,10-16H2,1H3,(H,29,31)/t17-,18+,25?,26?
InChIKeyMFQRIWSHWSQKGQ-LJQDGHHOSA-N
XLogP5.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide?
The IUPAC name of (5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide (CID 52511314) is (5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of (5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide?
The InChIKey is MFQRIWSHWSQKGQ-LJQDGHHOSA-N. The full InChI is InChI=1S/C26H28Cl2N2O2/c1-30(15-22(31)29-23-20(27)8-5-9-21(23)28)24(32)26-13-17-10-18(14-26)12-25(11-17,16-26)19-6-3-2-4-7-19/h2-9,17-18H,10-16H2,1H3,(H,29,31)/t17-,18+,25?,26?.
What are the key properties of (5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide?
(5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide has a molecular weight of 471.43 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide is sourced from PubChem (CID 52511314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).