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

C25H25ClF3NO2 — CID 15983341

IUPAC3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C25H25ClF3NO2/c26-20-6-4-19(5-7-20)23-10-17-8-18(11-23)13-24(12-17,15-23)22(31)30-14-16-2-1-3-21(9-16)32-25(27,28)29/h1-7,9,17-18H,8,10-15H2,(H,30,31)
InChIKeyQUQJBYKWVPKHLH-UHFFFAOYSA-N
MW463.93 g/mol
LogP6.39
Rot. Bonds5

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

3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide (PubChem CID 15983341) has the molecular formula C25H25ClF3NO2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide
PubChem CID15983341
Molecular FormulaC25H25ClF3NO2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C25H25ClF3NO2/c26-20-6-4-19(5-7-20)23-10-17-8-18(11-23)13-24(12-17,15-23)22(31)30-14-16-2-1-3-21(9-16)32-25(27,28)29/h1-7,9,17-18H,8,10-15H2,(H,30,31)
InChIKeyQUQJBYKWVPKHLH-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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide (CID 15983341) is 3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2.
What is the InChIKey of 3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide?
The InChIKey is QUQJBYKWVPKHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3NO2/c26-20-6-4-19(5-7-20)23-10-17-8-18(11-23)13-24(12-17,15-23)22(31)30-14-16-2-1-3-21(9-16)32-25(27,28)29/h1-7,9,17-18H,8,10-15H2,(H,30,31).
What are the key properties of 3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide?
3-(4-chlorophenyl)-N-[[3-(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-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 15983341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).