4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde

C24H24Cl2F3N3OS — CID 174369320

IUPAC4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde
SMILESCN1CCN(c2cc(C(F)(F)F)ccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2C=O)CC1
InChIInChI=1S/C24H24Cl2F3N3OS/c1-30-6-8-31(9-7-30)21-13-17(24(27,28)29)3-2-16(21)12-23-22(15-33)32(10-11-34-23)18-4-5-19(25)20(26)14-18/h2-5,12-15,22H,6-11H2,1H3
InChIKeyCDOFWSRVOHGGME-UHFFFAOYSA-N
MW530.44 g/mol
LogP5.93
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde

4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde (PubChem CID 174369320) has the molecular formula C24H24Cl2F3N3OS and a molecular weight of 530.44 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde
PubChem CID174369320
Molecular FormulaC24H24Cl2F3N3OS
Molecular Weight530.44 g/mol
Exact Mass529.10
IUPAC Name4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde
SMILESCN1CCN(c2cc(C(F)(F)F)ccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2C=O)CC1
InChIInChI=1S/C24H24Cl2F3N3OS/c1-30-6-8-31(9-7-30)21-13-17(24(27,28)29)3-2-16(21)12-23-22(15-33)32(10-11-34-23)18-4-5-19(25)20(26)14-18/h2-5,12-15,22H,6-11H2,1H3
InChIKeyCDOFWSRVOHGGME-UHFFFAOYSA-N
XLogP5.93
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde (CID 174369320) is 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde is CN1CCN(c2cc(C(F)(F)F)ccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2C=O)CC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
The InChIKey is CDOFWSRVOHGGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F3N3OS/c1-30-6-8-31(9-7-30)21-13-17(24(27,28)29)3-2-16(21)12-23-22(15-33)32(10-11-34-23)18-4-5-19(25)20(26)14-18/h2-5,12-15,22H,6-11H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde has a molecular weight of 530.44 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholine-3-carbaldehyde is sourced from PubChem (CID 174369320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).