(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol

C23H21Cl3FN3O — CID 123427422

IUPAC(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
SMILESO[C@H](CN1CCN(c2ncc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C23H21Cl3FN3O/c24-17-5-1-15(2-6-17)21-13-29(14-22(31)16-3-7-19(27)8-4-16)9-10-30(21)23-20(26)11-18(25)12-28-23/h1-8,11-12,21-22,31H,9-10,13-14H2/t21-,22+/m0/s1
InChIKeySFZPONAXSHZDPJ-FCHUYYIVSA-N
MW480.80 g/mol
LogP5.78
Rot. Bonds5

About (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol

(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol (PubChem CID 123427422) has the molecular formula C23H21Cl3FN3O and a molecular weight of 480.80 g/mol. Its IUPAC name is (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
PubChem CID123427422
Molecular FormulaC23H21Cl3FN3O
Molecular Weight480.80 g/mol
Exact Mass479.07
IUPAC Name(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
SMILESO[C@H](CN1CCN(c2ncc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C23H21Cl3FN3O/c24-17-5-1-15(2-6-17)21-13-29(14-22(31)16-3-7-19(27)8-4-16)9-10-30(21)23-20(26)11-18(25)12-28-23/h1-8,11-12,21-22,31H,9-10,13-14H2/t21-,22+/m0/s1
InChIKeySFZPONAXSHZDPJ-FCHUYYIVSA-N
XLogP5.78
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.80
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol?
The IUPAC name of (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol (CID 123427422) is (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol is O[C@H](CN1CCN(c2ncc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1.
What is the InChIKey of (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol?
The InChIKey is SFZPONAXSHZDPJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H21Cl3FN3O/c24-17-5-1-15(2-6-17)21-13-29(14-22(31)16-3-7-19(27)8-4-16)9-10-30(21)23-20(26)11-18(25)12-28-23/h1-8,11-12,21-22,31H,9-10,13-14H2/t21-,22+/m0/s1.
What are the key properties of (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol?
(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol has a molecular weight of 480.80 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 123427422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).