N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C21H21ClF3N3O3S — CID 24665913

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClF3N3O3S/c22-16-4-1-14(2-5-16)12-27-9-7-17(8-10-27)26-20(29)13-32-19-6-3-15(21(23,24)25)11-18(19)28(30)31/h1-6,11,17H,7-10,12-13H2,(H,26,29)
InChIKeyFYMCXEZQTNFNRU-UHFFFAOYSA-N
MW487.93 g/mol
LogP5.14
Rot. Bonds7

About N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 24665913) has the molecular formula C21H21ClF3N3O3S and a molecular weight of 487.93 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID24665913
Molecular FormulaC21H21ClF3N3O3S
Molecular Weight487.93 g/mol
Exact Mass487.09
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClF3N3O3S/c22-16-4-1-14(2-5-16)12-27-9-7-17(8-10-27)26-20(29)13-32-19-6-3-15(21(23,24)25)11-18(19)28(30)31/h1-6,11,17H,7-10,12-13H2,(H,26,29)
InChIKeyFYMCXEZQTNFNRU-UHFFFAOYSA-N
XLogP5.14
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.93
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 134000288
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
CID 8590047
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 46682583
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 55428451
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide
CID 8934702
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 35770177
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 55512787
N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethylsulfanyl)acetamide
CID 55945248
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
2-chloro-4-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]benzamide
CID 55611009
2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 96547753

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 24665913) is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is FYMCXEZQTNFNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3S/c22-16-4-1-14(2-5-16)12-27-9-7-17(8-10-27)26-20(29)13-32-19-6-3-15(21(23,24)25)11-18(19)28(30)31/h1-6,11,17H,7-10,12-13H2,(H,26,29).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 487.93 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 24665913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).