3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide

C23H28BrF3N6O — CID 19297721

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
SMILESO=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C23H28BrF3N6O/c24-20-29-13-33(31-20)22-10-14-6-15(11-22)9-21(8-14,12-22)19(34)28-4-1-5-32-17(16-2-3-16)7-18(30-32)23(25,26)27/h7,13-16H,1-6,8-12H2,(H,28,34)
InChIKeyVRZNJMVGJXZFBA-UHFFFAOYSA-N
MW541.42 g/mol
LogP4.64
Rot. Bonds7

About 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide

3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide (PubChem CID 19297721) has the molecular formula C23H28BrF3N6O and a molecular weight of 541.42 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
PubChem CID19297721
Molecular FormulaC23H28BrF3N6O
Molecular Weight541.42 g/mol
Exact Mass540.15
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
SMILESO=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C23H28BrF3N6O/c24-20-29-13-33(31-20)22-10-14-6-15(11-22)9-21(8-14,12-22)19(34)28-4-1-5-32-17(16-2-3-16)7-18(30-32)23(25,26)27/h7,13-16H,1-6,8-12H2,(H,28,34)
InChIKeyVRZNJMVGJXZFBA-UHFFFAOYSA-N
XLogP4.64
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide (CID 19297721) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide is O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide?
The InChIKey is VRZNJMVGJXZFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrF3N6O/c24-20-29-13-33(31-20)22-10-14-6-15(11-22)9-21(8-14,12-22)19(34)28-4-1-5-32-17(16-2-3-16)7-18(30-32)23(25,26)27/h7,13-16H,1-6,8-12H2,(H,28,34).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide has a molecular weight of 541.42 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide is sourced from PubChem (CID 19297721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).