2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide

C29H32F3N3O5S — CID 3625049

IUPAC2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)cc2)cc1
InChIInChI=1S/C29H32F3N3O5S/c1-3-39-23-12-14-25(15-13-23)41(37,38)34(2)22-8-10-24(11-9-22)40-20-28(36)33-26-19-21(29(30,31)32)7-16-27(26)35-17-5-4-6-18-35/h7-16,19H,3-6,17-18,20H2,1-2H3,(H,33,36)
InChIKeyBHGAFLWWSGVTFP-UHFFFAOYSA-N
MW591.65 g/mol
LogP5.94
Rot. Bonds10

About 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide

2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 3625049) has the molecular formula C29H32F3N3O5S and a molecular weight of 591.65 g/mol. Its IUPAC name is 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
PubChem CID3625049
Molecular FormulaC29H32F3N3O5S
Molecular Weight591.65 g/mol
Exact Mass591.20
IUPAC Name2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)cc2)cc1
InChIInChI=1S/C29H32F3N3O5S/c1-3-39-23-12-14-25(15-13-23)41(37,38)34(2)22-8-10-24(11-9-22)40-20-28(36)33-26-19-21(29(30,31)32)7-16-27(26)35-17-5-4-6-18-35/h7-16,19H,3-6,17-18,20H2,1-2H3,(H,33,36)
InChIKeyBHGAFLWWSGVTFP-UHFFFAOYSA-N
XLogP5.94
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-tert-butylphenoxy)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3632029
2-(4-ethoxyphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 16546340
2-(4-propan-2-ylphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 5189978
4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1395997
2-(4-butan-2-ylphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 22777363
2-(4-formylphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 78812801
2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3299420
2-(4-ethylphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3921183
2-(2-methylphenoxy)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 1396653
2-(4-methylphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 2161692
2-(4-fluorophenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 7892012
2-(2-methoxyphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 7581490

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide (CID 3625049) is 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide is CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BHGAFLWWSGVTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O5S/c1-3-39-23-12-14-25(15-13-23)41(37,38)34(2)22-8-10-24(11-9-22)40-20-28(36)33-26-19-21(29(30,31)32)7-16-27(26)35-17-5-4-6-18-35/h7-16,19H,3-6,17-18,20H2,1-2H3,(H,33,36).
What are the key properties of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide?
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 591.65 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3625049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).