(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol

C26H24Cl3N3O — CID 123934677

IUPAC(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
SMILES[C-]#[N+]c1ccc([C@@](C)(O)CN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H24Cl3N3O/c1-26(33,19-5-10-22(30-2)11-6-19)17-31-13-14-32(24-12-9-21(28)15-23(24)29)25(16-31)18-3-7-20(27)8-4-18/h3-12,15,25,33H,13-14,16-17H2,1H3/t25-,26-/m0/s1
InChIKeyBPAJPHYJCCKODM-UIOOFZCWSA-N
MW500.86 g/mol
LogP6.97
Rot. Bonds5

About (2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol

(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol (PubChem CID 123934677) has the molecular formula C26H24Cl3N3O and a molecular weight of 500.86 g/mol. Its IUPAC name is (2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
PubChem CID123934677
Molecular FormulaC26H24Cl3N3O
Molecular Weight500.86 g/mol
Exact Mass499.10
IUPAC Name(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
SMILES[C-]#[N+]c1ccc([C@@](C)(O)CN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H24Cl3N3O/c1-26(33,19-5-10-22(30-2)11-6-19)17-31-13-14-32(24-12-9-21(28)15-23(24)29)25(16-31)18-3-7-20(27)8-4-18/h3-12,15,25,33H,13-14,16-17H2,1H3/t25-,26-/m0/s1
InChIKeyBPAJPHYJCCKODM-UIOOFZCWSA-N
XLogP6.97
TPSA31.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.86
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
CID 123951339
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)propan-2-ol
CID 123654344
4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
CID 59508782
1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol
CID 123768127
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol
CID 123600759
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine
CID 123538536
3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid
CID 123994647
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123230514
4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123226384
6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile
CID 123389784
(2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol
CID 123217103

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol?
The IUPAC name of (2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol (CID 123934677) is (2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol.
What is the SMILES notation for (2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol?
The canonical SMILES for (2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol is [C-]#[N+]c1ccc([C@@](C)(O)CN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of (2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol?
The InChIKey is BPAJPHYJCCKODM-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H24Cl3N3O/c1-26(33,19-5-10-22(30-2)11-6-19)17-31-13-14-32(24-12-9-21(28)15-23(24)29)25(16-31)18-3-7-20(27)8-4-18/h3-12,15,25,33H,13-14,16-17H2,1H3/t25-,26-/m0/s1.
What are the key properties of (2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol?
(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol has a molecular weight of 500.86 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol is sourced from PubChem (CID 123934677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).