(5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide

C26H27F4NO2 — CID 27787859

IUPAC(5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)Nc5cccc(OC(F)(F)C(F)F)c5)(C4)C2)C3)cc1
InChIInChI=1S/C26H27F4NO2/c1-16-5-7-19(8-6-16)24-11-17-9-18(12-24)14-25(13-17,15-24)23(32)31-20-3-2-4-21(10-20)33-26(29,30)22(27)28/h2-8,10,17-18,22H,9,11-15H2,1H3,(H,31,32)/t17-,18+,24?,25?
InChIKeyAZEAILSWHNGOKA-FLCJAFJVSA-N
MW461.50 g/mol
LogP6.71
Rot. Bonds6

About (5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide

(5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide (PubChem CID 27787859) has the molecular formula C26H27F4NO2 and a molecular weight of 461.50 g/mol. Its IUPAC name is (5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide
PubChem CID27787859
Molecular FormulaC26H27F4NO2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name(5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)Nc5cccc(OC(F)(F)C(F)F)c5)(C4)C2)C3)cc1
InChIInChI=1S/C26H27F4NO2/c1-16-5-7-19(8-6-16)24-11-17-9-18(12-24)14-25(13-17,15-24)23(32)31-20-3-2-4-21(10-20)33-26(29,30)22(27)28/h2-8,10,17-18,22H,9,11-15H2,1H3,(H,31,32)/t17-,18+,24?,25?
InChIKeyAZEAILSWHNGOKA-FLCJAFJVSA-N
XLogP6.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.50
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide (CID 27787859) is (5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide is Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)Nc5cccc(OC(F)(F)C(F)F)c5)(C4)C2)C3)cc1.
What is the InChIKey of (5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide?
The InChIKey is AZEAILSWHNGOKA-FLCJAFJVSA-N. The full InChI is InChI=1S/C26H27F4NO2/c1-16-5-7-19(8-6-16)24-11-17-9-18(12-24)14-25(13-17,15-24)23(32)31-20-3-2-4-21(10-20)33-26(29,30)22(27)28/h2-8,10,17-18,22H,9,11-15H2,1H3,(H,31,32)/t17-,18+,24?,25?.
What are the key properties of (5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide?
(5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 27787859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).