3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one

C17H19BrF2N4O2 — CID 121151241

IUPAC3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1cc(Br)ccc1OC(F)F)N1CCC(n2ccnn2)CC1
InChIInChI=1S/C17H19BrF2N4O2/c18-13-2-3-15(26-17(19)20)12(11-13)1-4-16(25)23-8-5-14(6-9-23)24-10-7-21-22-24/h2-3,7,10-11,14,17H,1,4-6,8-9H2
InChIKeyLCSNVFYLETXBBE-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.44
Rot. Bonds6

About 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one

3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 121151241) has the molecular formula C17H19BrF2N4O2 and a molecular weight of 429.27 g/mol. Its IUPAC name is 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID121151241
Molecular FormulaC17H19BrF2N4O2
Molecular Weight429.27 g/mol
Exact Mass428.07
IUPAC Name3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1cc(Br)ccc1OC(F)F)N1CCC(n2ccnn2)CC1
InChIInChI=1S/C17H19BrF2N4O2/c18-13-2-3-15(26-17(19)20)12(11-13)1-4-16(25)23-8-5-14(6-9-23)24-10-7-21-22-24/h2-3,7,10-11,14,17H,1,4-6,8-9H2
InChIKeyLCSNVFYLETXBBE-UHFFFAOYSA-N
XLogP3.44
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one
CID 121157282
1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153933
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one
CID 90586676
1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 121150879
3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178581
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
CID 90587170
3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 90586402
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887
1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90589247
2-(4-fluorophenyl)sulfanyl-1-[4-(triazol-1-yl)piperidin-1-yl]ethanone
CID 121151174
3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 121154754
2-cyclopentyl-1-[4-(triazol-1-yl)piperidin-1-yl]ethanone
CID 121151131

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one (CID 121151241) is 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one is O=C(CCc1cc(Br)ccc1OC(F)F)N1CCC(n2ccnn2)CC1.
What is the InChIKey of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is LCSNVFYLETXBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2N4O2/c18-13-2-3-15(26-17(19)20)12(11-13)1-4-16(25)23-8-5-14(6-9-23)24-10-7-21-22-24/h2-3,7,10-11,14,17H,1,4-6,8-9H2.
What are the key properties of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one?
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 429.27 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 121151241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).