1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H28F3N3O2 — CID 67020983

IUPAC1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnn(C2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C21H28F3N3O2/c22-21(23,24)18-16(11-25-27(18)15-4-2-1-3-5-15)19(28)26-17-13-6-12-7-14(17)10-20(29,8-12)9-13/h11-15,17,29H,1-10H2,(H,26,28)/t12?,13-,14+,17?,20?
InChIKeyWRHVSOJLSZBKRE-SQBWKFEKSA-N
MW411.47 g/mol
LogP4.08
Rot. Bonds3

About 1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 67020983) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID67020983
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnn(C2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C21H28F3N3O2/c22-21(23,24)18-16(11-25-27(18)15-4-2-1-3-5-15)19(28)26-17-13-6-12-7-14(17)10-20(29,8-12)9-13/h11-15,17,29H,1-10H2,(H,26,28)/t12?,13-,14+,17?,20?
InChIKeyWRHVSOJLSZBKRE-SQBWKFEKSA-N
XLogP4.08
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 67020983) is 1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnn(C2CCCCC2)c1C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is WRHVSOJLSZBKRE-SQBWKFEKSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c22-21(23,24)18-16(11-25-27(18)15-4-2-1-3-5-15)19(28)26-17-13-6-12-7-14(17)10-20(29,8-12)9-13/h11-15,17,29H,1-10H2,(H,26,28)/t12?,13-,14+,17?,20?.
What are the key properties of 1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 411.47 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 67020983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).