3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid

C20H21Cl3N2O3 — CID 123994647

IUPAC3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CN1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)C(=O)O
InChIInChI=1S/C20H21Cl3N2O3/c1-20(28,19(26)27)12-24-8-9-25(17-7-6-15(22)10-16(17)23)18(11-24)13-2-4-14(21)5-3-13/h2-7,10,18,28H,8-9,11-12H2,1H3,(H,26,27)/t18-,20?/m0/s1
InChIKeyKDTCTTZEXNXJJW-LROBGIAVSA-N
MW443.76 g/mol
LogP4.35
Rot. Bonds5

About 3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid

3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid (PubChem CID 123994647) has the molecular formula C20H21Cl3N2O3 and a molecular weight of 443.76 g/mol. Its IUPAC name is 3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid
PubChem CID123994647
Molecular FormulaC20H21Cl3N2O3
Molecular Weight443.76 g/mol
Exact Mass442.06
IUPAC Name3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CN1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)C(=O)O
InChIInChI=1S/C20H21Cl3N2O3/c1-20(28,19(26)27)12-24-8-9-25(17-7-6-15(22)10-16(17)23)18(11-24)13-2-4-14(21)5-3-13/h2-7,10,18,28H,8-9,11-12H2,1H3,(H,26,27)/t18-,20?/m0/s1
InChIKeyKDTCTTZEXNXJJW-LROBGIAVSA-N
XLogP4.35
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.76
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid (CID 123994647) is 3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid is CC(O)(CN1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)C(=O)O.
What is the InChIKey of 3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is KDTCTTZEXNXJJW-LROBGIAVSA-N. The full InChI is InChI=1S/C20H21Cl3N2O3/c1-20(28,19(26)27)12-24-8-9-25(17-7-6-15(22)10-16(17)23)18(11-24)13-2-4-14(21)5-3-13/h2-7,10,18,28H,8-9,11-12H2,1H3,(H,26,27)/t18-,20?/m0/s1.
What are the key properties of 3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid?
3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 443.76 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 123994647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).