3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile

C26H23ClF3N3OS — CID 142179776

IUPAC3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3(COSNc4cc(C(F)(F)F)ccc4Cl)CCNCC3)cc2)c1
InChIInChI=1S/C26H23ClF3N3OS/c27-23-9-8-22(26(28,29)30)15-24(23)33-35-34-17-25(10-12-32-13-11-25)21-6-4-19(5-7-21)20-3-1-2-18(14-20)16-31/h1-9,14-15,32-33H,10-13,17H2
InChIKeyUGMXORNMEXJQLW-UHFFFAOYSA-N
MW518.00 g/mol
LogP7.21
Rot. Bonds7

About 3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile

3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile (PubChem CID 142179776) has the molecular formula C26H23ClF3N3OS and a molecular weight of 518.00 g/mol. Its IUPAC name is 3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile
PubChem CID142179776
Molecular FormulaC26H23ClF3N3OS
Molecular Weight518.00 g/mol
Exact Mass517.12
IUPAC Name3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3(COSNc4cc(C(F)(F)F)ccc4Cl)CCNCC3)cc2)c1
InChIInChI=1S/C26H23ClF3N3OS/c27-23-9-8-22(26(28,29)30)15-24(23)33-35-34-17-25(10-12-32-13-11-25)21-6-4-19(5-7-21)20-3-1-2-18(14-20)16-31/h1-9,14-15,32-33H,10-13,17H2
InChIKeyUGMXORNMEXJQLW-UHFFFAOYSA-N
XLogP7.21
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.00
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile (CID 142179776) is 3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C3(COSNc4cc(C(F)(F)F)ccc4Cl)CCNCC3)cc2)c1.
What is the InChIKey of 3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile?
The InChIKey is UGMXORNMEXJQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3OS/c27-23-9-8-22(26(28,29)30)15-24(23)33-35-34-17-25(10-12-32-13-11-25)21-6-4-19(5-7-21)20-3-1-2-18(14-20)16-31/h1-9,14-15,32-33H,10-13,17H2.
What are the key properties of 3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile?
3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile has a molecular weight of 518.00 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 142179776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).