4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate

C25H29BrF3N3O3 — CID 175244997

IUPAC4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate
SMILESCCC(=O)OC(C)(C)C.NC(=O)c1ccc(C(CCC(F)(F)F)n2ncc3cc(Br)ccc32)cc1
InChIInChI=1S/C18H15BrF3N3O.C7H14O2/c19-14-5-6-15-13(9-14)10-24-25(15)16(7-8-18(20,21)22)11-1-3-12(4-2-11)17(23)26;1-5-6(8)9-7(2,3)4/h1-6,9-10,16H,7-8H2,(H2,23,26);5H2,1-4H3
InChIKeyHWGLZJMZSZVWCT-UHFFFAOYSA-N
MW556.42 g/mol
LogP6.57
Rot. Bonds6

About 4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate

4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate (PubChem CID 175244997) has the molecular formula C25H29BrF3N3O3 and a molecular weight of 556.42 g/mol. Its IUPAC name is 4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate.

Molecular Properties

Compound Name4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate
PubChem CID175244997
Molecular FormulaC25H29BrF3N3O3
Molecular Weight556.42 g/mol
Exact Mass555.13
IUPAC Name4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate
SMILESCCC(=O)OC(C)(C)C.NC(=O)c1ccc(C(CCC(F)(F)F)n2ncc3cc(Br)ccc32)cc1
InChIInChI=1S/C18H15BrF3N3O.C7H14O2/c19-14-5-6-15-13(9-14)10-24-25(15)16(7-8-18(20,21)22)11-1-3-12(4-2-11)17(23)26;1-5-6(8)9-7(2,3)4/h1-6,9-10,16H,7-8H2,(H2,23,26);5H2,1-4H3
InChIKeyHWGLZJMZSZVWCT-UHFFFAOYSA-N
XLogP6.57
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate?
The IUPAC name of 4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate (CID 175244997) is 4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate.
What is the SMILES notation for 4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate?
The canonical SMILES for 4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate is CCC(=O)OC(C)(C)C.NC(=O)c1ccc(C(CCC(F)(F)F)n2ncc3cc(Br)ccc32)cc1.
What is the InChIKey of 4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate?
The InChIKey is HWGLZJMZSZVWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N3O.C7H14O2/c19-14-5-6-15-13(9-14)10-24-25(15)16(7-8-18(20,21)22)11-1-3-12(4-2-11)17(23)26;1-5-6(8)9-7(2,3)4/h1-6,9-10,16H,7-8H2,(H2,23,26);5H2,1-4H3.
What are the key properties of 4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate?
4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate has a molecular weight of 556.42 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-bromoindazol-1-yl)-4,4,4-trifluorobutyl]benzamide;tert-butyl propanoate is sourced from PubChem (CID 175244997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).