(2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C24H25F3N2O4 — CID 10552005

IUPAC(2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-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)[C@@H](C)CN1C(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H25F3N2O4/c1-15-14-29(22(32)23(3,33)24(25,26)27)16(2)13-28(15)21(31)19-11-9-18(10-12-19)20(30)17-7-5-4-6-8-17/h4-12,15-16,33H,13-14H2,1-3H3/t15-,16+,23-/m1/s1
InChIKeyFCGQJJLAXDSNSY-VBURHUQHSA-N
MW462.47 g/mol
LogP3.29
Rot. Bonds4

About (2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

(2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 10552005) has the molecular formula C24H25F3N2O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is (2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID10552005
Molecular FormulaC24H25F3N2O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name(2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-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)[C@@H](C)CN1C(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H25F3N2O4/c1-15-14-29(22(32)23(3,33)24(25,26)27)16(2)13-28(15)21(31)19-11-9-18(10-12-19)20(30)17-7-5-4-6-8-17/h4-12,15-16,33H,13-14H2,1-3H3/t15-,16+,23-/m1/s1
InChIKeyFCGQJJLAXDSNSY-VBURHUQHSA-N
XLogP3.29
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 10552005) is (2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-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)[C@@H](C)CN1C(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is FCGQJJLAXDSNSY-VBURHUQHSA-N. The full InChI is InChI=1S/C24H25F3N2O4/c1-15-14-29(22(32)23(3,33)24(25,26)27)16(2)13-28(15)21(31)19-11-9-18(10-12-19)20(30)17-7-5-4-6-8-17/h4-12,15-16,33H,13-14H2,1-3H3/t15-,16+,23-/m1/s1.
What are the key properties of (2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 462.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,5R)-4-(4-benzoylbenzoyl)-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 10552005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).