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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Related Compounds

1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 70906882
3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide
CID 20608990
1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 20779407
3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112906041
N-[1-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-2-cyclopropylethyl]-2-(3,5-difluorophenyl)acetamide
CID 22490348
2-chloro-N-(cyclobutylmethyl)-5-(trifluoromethyl)aniline
CID 65460311
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide
CID 11410213
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 29293314
6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
CID 69499516
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 7252185

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).