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

C26H25ClF3NO3 — CID 2446053

IUPAC[2-[4-chloro-2-(trifluoromethyl)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(Cl)cc1C(F)(F)F
InChIInChI=1S/C26H25ClF3NO3/c27-19-6-7-21(20(9-19)26(28,29)30)31-22(32)14-34-23(33)25-12-16-8-17(13-25)11-24(10-16,15-25)18-4-2-1-3-5-18/h1-7,9,16-17H,8,10-15H2,(H,31,32)/t16-,17+,24?,25?
InChIKeyBSRXGHGOEBESSR-PHBHNISSSA-N
MW491.94 g/mol
LogP6.38
Rot. Bonds5

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

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate (PubChem CID 2446053) has the molecular formula C26H25ClF3NO3 and a molecular weight of 491.94 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
PubChem CID2446053
Molecular FormulaC26H25ClF3NO3
Molecular Weight491.94 g/mol
Exact Mass491.15
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)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(Cl)cc1C(F)(F)F
InChIInChI=1S/C26H25ClF3NO3/c27-19-6-7-21(20(9-19)26(28,29)30)31-22(32)14-34-23(33)25-12-16-8-17(13-25)11-24(10-16,15-25)18-4-2-1-3-5-18/h1-7,9,16-17H,8,10-15H2,(H,31,32)/t16-,17+,24?,25?
InChIKeyBSRXGHGOEBESSR-PHBHNISSSA-N
XLogP6.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate (CID 2446053) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)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(Cl)cc1C(F)(F)F.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The InChIKey is BSRXGHGOEBESSR-PHBHNISSSA-N. The full InChI is InChI=1S/C26H25ClF3NO3/c27-19-6-7-21(20(9-19)26(28,29)30)31-22(32)14-34-23(33)25-12-16-8-17(13-25)11-24(10-16,15-25)18-4-2-1-3-5-18/h1-7,9,16-17H,8,10-15H2,(H,31,32)/t16-,17+,24?,25?.
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate has a molecular weight of 491.94 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate is sourced from PubChem (CID 2446053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).