3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide

C25H25ClF3NO2 — CID 15983340

IUPAC3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C25H25ClF3NO2/c26-20-5-3-19(4-6-20)23-10-17-9-18(11-23)13-24(12-17,15-23)22(31)30-14-16-1-7-21(8-2-16)32-25(27,28)29/h1-8,17-18H,9-15H2,(H,30,31)
InChIKeyDMHNDIATLJMXSG-UHFFFAOYSA-N
MW463.93 g/mol
LogP6.39
Rot. Bonds5

About 3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide

3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide (PubChem CID 15983340) has the molecular formula C25H25ClF3NO2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide
PubChem CID15983340
Molecular FormulaC25H25ClF3NO2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C25H25ClF3NO2/c26-20-5-3-19(4-6-20)23-10-17-9-18(11-23)13-24(12-17,15-23)22(31)30-14-16-1-7-21(8-2-16)32-25(27,28)29/h1-8,17-18H,9-15H2,(H,30,31)
InChIKeyDMHNDIATLJMXSG-UHFFFAOYSA-N
XLogP6.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide (CID 15983340) is 3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2.
What is the InChIKey of 3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide?
The InChIKey is DMHNDIATLJMXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3NO2/c26-20-5-3-19(4-6-20)23-10-17-9-18(11-23)13-24(12-17,15-23)22(31)30-14-16-1-7-21(8-2-16)32-25(27,28)29/h1-8,17-18H,9-15H2,(H,30,31).
What are the key properties of 3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide?
3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide has a molecular weight of 463.93 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 15983340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).