[3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone

C18H14BrF6N3O — CID 55656561

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C18H14BrF6N3O/c19-14-1-2-15(26-10-14)27-3-5-28(6-4-27)16(29)11-7-12(17(20,21)22)9-13(8-11)18(23,24)25/h1-2,7-10H,3-6H2
InChIKeyNVFNKHJJVQAPST-UHFFFAOYSA-N
MW482.22 g/mol
LogP4.84
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 55656561) has the molecular formula C18H14BrF6N3O and a molecular weight of 482.22 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID55656561
Molecular FormulaC18H14BrF6N3O
Molecular Weight482.22 g/mol
Exact Mass481.02
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C18H14BrF6N3O/c19-14-1-2-15(26-10-14)27-3-5-28(6-4-27)16(29)11-7-12(17(20,21)22)9-13(8-11)18(23,24)25/h1-2,7-10H,3-6H2
InChIKeyNVFNKHJJVQAPST-UHFFFAOYSA-N
XLogP4.84
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.22
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971605
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]methanone
CID 121073138
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 86981441
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 175979853
5-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122053080
2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 55733510
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26661687
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone (CID 55656561) is [3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is NVFNKHJJVQAPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF6N3O/c19-14-1-2-15(26-10-14)27-3-5-28(6-4-27)16(29)11-7-12(17(20,21)22)9-13(8-11)18(23,24)25/h1-2,7-10H,3-6H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 482.22 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55656561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).