(2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C23H23F3N2O4 — CID 10503623

IUPAC(2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23F3N2O4/c1-15-14-27(21(31)22(2,32)23(24,25)26)12-13-28(15)20(30)18-10-8-17(9-11-18)19(29)16-6-4-3-5-7-16/h3-11,15,32H,12-14H2,1-2H3/t15-,22-/m1/s1
InChIKeyDOIKJELPDLOURI-IVZQSRNASA-N
MW448.44 g/mol
LogP2.90
Rot. Bonds4

About (2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

(2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 10503623) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is (2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID10503623
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name(2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23F3N2O4/c1-15-14-27(21(31)22(2,32)23(24,25)26)12-13-28(15)20(30)18-10-8-17(9-11-18)19(29)16-6-4-3-5-7-16/h3-11,15,32H,12-14H2,1-2H3/t15-,22-/m1/s1
InChIKeyDOIKJELPDLOURI-IVZQSRNASA-N
XLogP2.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(S)-[(2S,5R)-2,5-Dimethyl-4-(2-propenyl)-1-piperazinyl]phenylmethyl]-N,N-diethylbenzamide
CID 6604878
4-({(2R,5S)-2,5-Dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-YL}carbonyl)benzonitrile
CID 6102761
4-(2-Phenylethyl)piperazinyl 3-(trifluoromethyl)phenyl ketone
CID 1245665
Dpi-221
CID 9891642
[4-(2-Methylpiperidine-1-carbonyl)phenyl]-phenylmethanone
CID 4884717
N-methyl-4-[2-[methyl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl]benzamide
CID 70693582
(4-Benzyl-piperazin-1-yl)-(4-trifluoromethyl-phenyl)-methanone
CID 562719
4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide
CID 6916035
4-[(4-Allyl-piperazin-1-yl)-phenyl-methyl]-N,N-diethyl-benzamide
CID 10620493
N,N-Diethyl-4-[(4-methyl-piperazin-1-yl)-phenyl-methyl]-benzamide; hydrochloride
CID 10690216
[4-(3,5-Dimethylpiperidine-1-carbonyl)phenyl]-phenylmethanone
CID 24981653
N,N-Diethyl-4-[phenyl-(4-propyl-piperazin-1-yl)-methyl]-benzamide
CID 44276048

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 10503623) is (2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is DOIKJELPDLOURI-IVZQSRNASA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-15-14-27(21(31)22(2,32)23(24,25)26)12-13-28(15)20(30)18-10-8-17(9-11-18)19(29)16-6-4-3-5-7-16/h3-11,15,32H,12-14H2,1-2H3/t15-,22-/m1/s1.
What are the key properties of (2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 448.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-4-(4-benzoylbenzoyl)-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 10503623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).