(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol

C24H24Cl2FN3O — CID 123539842

IUPAC(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol
SMILESC[C@@](O)(CN1CCN(c2ccc(Cl)cn2)[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C24H24Cl2FN3O/c1-24(31,18-4-9-21(27)10-5-18)16-29-12-13-30(23-11-8-20(26)14-28-23)22(15-29)17-2-6-19(25)7-3-17/h2-11,14,22,31H,12-13,15-16H2,1H3/t22-,24+/m0/s1
InChIKeyNVMSTTPRAAEMBE-LADGPHEKSA-N
MW460.38 g/mol
LogP5.30
Rot. Bonds5

About (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol

(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol (PubChem CID 123539842) has the molecular formula C24H24Cl2FN3O and a molecular weight of 460.38 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol
PubChem CID123539842
Molecular FormulaC24H24Cl2FN3O
Molecular Weight460.38 g/mol
Exact Mass459.13
IUPAC Name(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol
SMILESC[C@@](O)(CN1CCN(c2ccc(Cl)cn2)[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C24H24Cl2FN3O/c1-24(31,18-4-9-21(27)10-5-18)16-29-12-13-30(23-11-8-20(26)14-28-23)22(15-29)17-2-6-19(25)7-3-17/h2-11,14,22,31H,12-13,15-16H2,1H3/t22-,24+/m0/s1
InChIKeyNVMSTTPRAAEMBE-LADGPHEKSA-N
XLogP5.30
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol?
The IUPAC name of (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol (CID 123539842) is (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol?
The canonical SMILES for (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol is C[C@@](O)(CN1CCN(c2ccc(Cl)cn2)[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol?
The InChIKey is NVMSTTPRAAEMBE-LADGPHEKSA-N. The full InChI is InChI=1S/C24H24Cl2FN3O/c1-24(31,18-4-9-21(27)10-5-18)16-29-12-13-30(23-11-8-20(26)14-28-23)22(15-29)17-2-6-19(25)7-3-17/h2-11,14,22,31H,12-13,15-16H2,1H3/t22-,24+/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol?
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol has a molecular weight of 460.38 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-(4-fluorophenyl)propan-2-ol is sourced from PubChem (CID 123539842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).