(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one

C22H29Br2F3N2O2 — CID 123847268

IUPAC(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
SMILESC[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(N2CCC(C)(C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H29Br2F3N2O2/c1-14(11-15-12-17(23)19(30)18(24)13-15)20(31)29-7-3-16(4-8-29)28-9-5-21(2,6-10-28)22(25,26)27/h12-14,16,30H,3-11H2,1-2H3/t14-/m1/s1
InChIKeyANTNBCDRBUCHRP-CQSZACIVSA-N
MW570.29 g/mol
LogP5.75
Rot. Bonds4

About (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one

(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 123847268) has the molecular formula C22H29Br2F3N2O2 and a molecular weight of 570.29 g/mol. Its IUPAC name is (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
PubChem CID123847268
Molecular FormulaC22H29Br2F3N2O2
Molecular Weight570.29 g/mol
Exact Mass568.05
IUPAC Name(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
SMILESC[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(N2CCC(C)(C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H29Br2F3N2O2/c1-14(11-15-12-17(23)19(30)18(24)13-15)20(31)29-7-3-16(4-8-29)28-9-5-21(2,6-10-28)22(25,26)27/h12-14,16,30H,3-11H2,1-2H3/t14-/m1/s1
InChIKeyANTNBCDRBUCHRP-CQSZACIVSA-N
XLogP5.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.29
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-cyclopentylpiperazin-1-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropan-1-one
CID 123150014
(2R)-1-[4-(4,4-dimethylpiperidin-1-yl)piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropan-1-one
CID 123683865
methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate
CID 123210722
(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
CID 91603982
2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide
CID 123985701
methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate
CID 161393799
(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one
CID 123786202
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 161028782
(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 57270181
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11848868
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-methylpiperidine-1-carboxylate
CID 143112342
(2R)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid
CID 123402315

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one (CID 123847268) is (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one is C[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(N2CCC(C)(C(F)(F)F)CC2)CC1.
What is the InChIKey of (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is ANTNBCDRBUCHRP-CQSZACIVSA-N. The full InChI is InChI=1S/C22H29Br2F3N2O2/c1-14(11-15-12-17(23)19(30)18(24)13-15)20(31)29-7-3-16(4-8-29)28-9-5-21(2,6-10-28)22(25,26)27/h12-14,16,30H,3-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one?
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 570.29 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 123847268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).