1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene

C33H40BrF3N4O3 — CID 91012961

IUPAC1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene
SMILESCC(Br)c1ccccc1C(F)(F)F.CCCCCC(=O)N1[C@H](C)CN(C(=O)c2ccc(-c3cnc(N)c(O)c3)cc2)C[C@@H]1C
InChIInChI=1S/C24H32N4O3.C9H8BrF3/c1-4-5-6-7-22(30)28-16(2)14-27(15-17(28)3)24(31)19-10-8-18(9-11-19)20-12-21(29)23(25)26-13-20;1-6(10)7-4-2-3-5-8(7)9(11,12)13/h8-13,16-17,29H,4-7,14-15H2,1-3H3,(H2,25,26);2-6H,1H3/t16-,17+;
InChIKeyFTSYKXOZJIXTSJ-OKZTUQRJSA-N
MW677.61 g/mol
LogP7.84
Rot. Bonds7

About 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene

1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene (PubChem CID 91012961) has the molecular formula C33H40BrF3N4O3 and a molecular weight of 677.61 g/mol. Its IUPAC name is 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene
PubChem CID91012961
Molecular FormulaC33H40BrF3N4O3
Molecular Weight677.61 g/mol
Exact Mass676.22
IUPAC Name1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene
SMILESCC(Br)c1ccccc1C(F)(F)F.CCCCCC(=O)N1[C@H](C)CN(C(=O)c2ccc(-c3cnc(N)c(O)c3)cc2)C[C@@H]1C
InChIInChI=1S/C24H32N4O3.C9H8BrF3/c1-4-5-6-7-22(30)28-16(2)14-27(15-17(28)3)24(31)19-10-8-18(9-11-19)20-12-21(29)23(25)26-13-20;1-6(10)7-4-2-3-5-8(7)9(11,12)13/h8-13,16-17,29H,4-7,14-15H2,1-3H3,(H2,25,26);2-6H,1H3/t16-,17+;
InChIKeyFTSYKXOZJIXTSJ-OKZTUQRJSA-N
XLogP7.84
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.61
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-{6-Amino-5-[1-(2-trifluoromethyl-phenyl)-ethoxy]-pyridin-3-yl)-phenyl)-(3,5-dimethyl-piperazin-1-yl)-methanone
CID 21110919
[4-[6-Amino-5-[[2-(trifluoromethyl)phenyl]methoxy]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 21111289
1-[4-[4-[6-Amino-5-[[2-(trifluoromethyl)phenyl]methoxy]pyridin-3-yl]benzoyl]piperazin-1-yl]ethanone
CID 21111376
1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one
CID 58608414
1-[(2R,6S)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one
CID 58608418
[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]pyridin-3-yl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 58886440
[4-[6-Amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67013736
[4-[6-Amino-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 91483472
[4-[6-Amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]pyridin-3-yl]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone
CID 154485852
[4-[6-amino-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene
CID 157441740
2-[4-[4-[6-Amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal
CID 174688678
4-[4-[1-[4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064446

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene (CID 91012961) is 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene is CC(Br)c1ccccc1C(F)(F)F.CCCCCC(=O)N1[C@H](C)CN(C(=O)c2ccc(-c3cnc(N)c(O)c3)cc2)C[C@@H]1C.
What is the InChIKey of 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene?
The InChIKey is FTSYKXOZJIXTSJ-OKZTUQRJSA-N. The full InChI is InChI=1S/C24H32N4O3.C9H8BrF3/c1-4-5-6-7-22(30)28-16(2)14-27(15-17(28)3)24(31)19-10-8-18(9-11-19)20-12-21(29)23(25)26-13-20;1-6(10)7-4-2-3-5-8(7)9(11,12)13/h8-13,16-17,29H,4-7,14-15H2,1-3H3,(H2,25,26);2-6H,1H3/t16-,17+;.
What are the key properties of 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene?
1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene has a molecular weight of 677.61 g/mol, XLogP of 7.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 91012961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).