2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide

C21H23ClF3N3O4S — CID 4227752

IUPAC2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(NC(=O)CNc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H23ClF3N3O4S/c1-32-18-8-6-15(12-19(18)33(30,31)28-9-3-2-4-10-28)27-20(29)13-26-14-5-7-17(22)16(11-14)21(23,24)25/h5-8,11-12,26H,2-4,9-10,13H2,1H3,(H,27,29)
InChIKeyPJCDOHKMULOAQT-UHFFFAOYSA-N
MW505.95 g/mol
LogP4.59
Rot. Bonds7

About 2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide

2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4227752) has the molecular formula C21H23ClF3N3O4S and a molecular weight of 505.95 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID4227752
Molecular FormulaC21H23ClF3N3O4S
Molecular Weight505.95 g/mol
Exact Mass505.10
IUPAC Name2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(NC(=O)CNc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H23ClF3N3O4S/c1-32-18-8-6-15(12-19(18)33(30,31)28-9-3-2-4-10-28)27-20(29)13-26-14-5-7-17(22)16(11-14)21(23,24)25/h5-8,11-12,26H,2-4,9-10,13H2,1H3,(H,27,29)
InChIKeyPJCDOHKMULOAQT-UHFFFAOYSA-N
XLogP4.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.95
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 109008853
2-(3-chloro-4-methoxyanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 109008828
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-(methylamino)acetamide
CID 119677452
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 5092989
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 26851836
2-[2-(dimethylamino)ethylamino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 5024016
2-(3-chloro-4-methoxyanilino)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 26438859
N-(2-chloro-5-nitrophenyl)-2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)acetamide
CID 5033110
2-(2-methoxyethylamino)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide;hydrochloride
CID 119677471
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902019
3-(4-chlorophenyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 25437805
2-[4-chloro-3-(trifluoromethyl)anilino]-N-(2,5-dimethoxyphenyl)acetamide
CID 26438641

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide (CID 4227752) is 2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide is COc1ccc(NC(=O)CNc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is PJCDOHKMULOAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O4S/c1-32-18-8-6-15(12-19(18)33(30,31)28-9-3-2-4-10-28)27-20(29)13-26-14-5-7-17(22)16(11-14)21(23,24)25/h5-8,11-12,26H,2-4,9-10,13H2,1H3,(H,27,29).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 505.95 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4227752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).