(3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one

C36H28Cl10N2O4 — CID 99687823

IUPAC(3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one
SMILESO=C(C[C@H](N1CCN([C@H](CC(=O)c2ccc(Oc3ccc(Cl)cc3)cc2Cl)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl)c1ccc(Oc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C36H28Cl10N2O4/c37-21-1-5-23(6-2-21)51-25-9-11-27(29(39)17-25)31(49)19-33(35(41,42)43)47-13-15-48(16-14-47)34(36(44,45)46)20-32(50)28-12-10-26(18-30(28)40)52-24-7-3-22(38)4-8-24/h1-12,17-18,33-34H,13-16,19-20H2/t33-,34+
InChIKeySZVDMTYQEACXQF-AQOUDTPCSA-N
MW907.16 g/mol
LogP12.83
Rot. Bonds12

About (3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one

(3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one (PubChem CID 99687823) has the molecular formula C36H28Cl10N2O4 and a molecular weight of 907.16 g/mol. Its IUPAC name is (3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one
PubChem CID99687823
Molecular FormulaC36H28Cl10N2O4
Molecular Weight907.16 g/mol
Exact Mass901.89
IUPAC Name(3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one
SMILESO=C(C[C@H](N1CCN([C@H](CC(=O)c2ccc(Oc3ccc(Cl)cc3)cc2Cl)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl)c1ccc(Oc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C36H28Cl10N2O4/c37-21-1-5-23(6-2-21)51-25-9-11-27(29(39)17-25)31(49)19-33(35(41,42)43)47-13-15-48(16-14-47)34(36(44,45)46)20-32(50)28-12-10-26(18-30(28)40)52-24-7-3-22(38)4-8-24/h1-12,17-18,33-34H,13-16,19-20H2/t33-,34+
InChIKeySZVDMTYQEACXQF-AQOUDTPCSA-N
XLogP12.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.16
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of (3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one (CID 99687823) is (3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for (3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for (3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one is O=C(C[C@H](N1CCN([C@H](CC(=O)c2ccc(Oc3ccc(Cl)cc3)cc2Cl)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl)c1ccc(Oc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of (3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one?
The InChIKey is SZVDMTYQEACXQF-AQOUDTPCSA-N. The full InChI is InChI=1S/C36H28Cl10N2O4/c37-21-1-5-23(6-2-21)51-25-9-11-27(29(39)17-25)31(49)19-33(35(41,42)43)47-13-15-48(16-14-47)34(36(44,45)46)20-32(50)28-12-10-26(18-30(28)40)52-24-7-3-22(38)4-8-24/h1-12,17-18,33-34H,13-16,19-20H2/t33-,34+.
What are the key properties of (3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one?
(3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one has a molecular weight of 907.16 g/mol, XLogP of 12.83, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 99687823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).