(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one

C19H25F3N2O6 — CID 10788941

IUPAC(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
SMILESCOc1cc(C(=O)N2CCN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C19H25F3N2O6/c1-11-10-23(17(26)18(2,27)19(20,21)22)6-7-24(11)16(25)12-8-13(28-3)15(30-5)14(9-12)29-4/h8-9,11,27H,6-7,10H2,1-5H3/t11-,18-/m1/s1
InChIKeyUGXPDIGRDIXCGO-ADLMAVQZSA-N
MW434.41 g/mol
LogP1.70
Rot. Bonds5

About (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 10788941) has the molecular formula C19H25F3N2O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
PubChem CID10788941
Molecular FormulaC19H25F3N2O6
Molecular Weight434.41 g/mol
Exact Mass434.17
IUPAC Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
SMILESCOc1cc(C(=O)N2CCN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C19H25F3N2O6/c1-11-10-23(17(26)18(2,27)19(20,21)22)6-7-24(11)16(25)12-8-13(28-3)15(30-5)14(9-12)29-4/h8-9,11,27H,6-7,10H2,1-5H3/t11-,18-/m1/s1
InChIKeyUGXPDIGRDIXCGO-ADLMAVQZSA-N
XLogP1.70
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one (CID 10788941) is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one is COc1cc(C(=O)N2CCN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@H]2C)cc(OC)c1OC.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is UGXPDIGRDIXCGO-ADLMAVQZSA-N. The full InChI is InChI=1S/C19H25F3N2O6/c1-11-10-23(17(26)18(2,27)19(20,21)22)6-7-24(11)16(25)12-8-13(28-3)15(30-5)14(9-12)29-4/h8-9,11,27H,6-7,10H2,1-5H3/t11-,18-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one?
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 434.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 10788941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).