N-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid)

C26H27F6N3O5 — CID 175969875

IUPACN-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC12C[C@H]3C[C@@H](C1)CC(NC(=O)c1ccc(-c4ccccn4)cc1)(C3)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N3O.2C2HF3O2/c23-21-10-15-9-16(11-21)13-22(12-15,14-21)25-20(26)18-6-4-17(5-7-18)19-3-1-2-8-24-19;2*3-2(4,5)1(6)7/h1-8,15-16H,9-14,23H2,(H,25,26);2*(H,6,7)/t15-,16+,21?,22?;;
InChIKeyFUPBSDAJSNAFEE-NEXVJNRBSA-N
MW575.51 g/mol
LogP4.80
Rot. Bonds3

About N-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid)

N-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175969875) has the molecular formula C26H27F6N3O5 and a molecular weight of 575.51 g/mol. Its IUPAC name is N-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID175969875
Molecular FormulaC26H27F6N3O5
Molecular Weight575.51 g/mol
Exact Mass575.19
IUPAC NameN-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC12C[C@H]3C[C@@H](C1)CC(NC(=O)c1ccc(-c4ccccn4)cc1)(C3)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N3O.2C2HF3O2/c23-21-10-15-9-16(11-21)13-22(12-15,14-21)25-20(26)18-6-4-17(5-7-18)19-3-1-2-8-24-19;2*3-2(4,5)1(6)7/h1-8,15-16H,9-14,23H2,(H,25,26);2*(H,6,7)/t15-,16+,21?,22?;;
InChIKeyFUPBSDAJSNAFEE-NEXVJNRBSA-N
XLogP4.80
TPSA142.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.51
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid) (CID 175969875) is N-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid) is NC12C[C@H]3C[C@@H](C1)CC(NC(=O)c1ccc(-c4ccccn4)cc1)(C3)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FUPBSDAJSNAFEE-NEXVJNRBSA-N. The full InChI is InChI=1S/C22H25N3O.2C2HF3O2/c23-21-10-15-9-16(11-21)13-22(12-15,14-21)25-20(26)18-6-4-17(5-7-18)19-3-1-2-8-24-19;2*3-2(4,5)1(6)7/h1-8,15-16H,9-14,23H2,(H,25,26);2*(H,6,7)/t15-,16+,21?,22?;;.
What are the key properties of N-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid)?
N-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.51 g/mol, XLogP of 4.80, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,7R)-3-amino-1-adamantyl]-4-pyridin-2-ylbenzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175969875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).