N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C34H38ClF3N2O4S — CID 71286169

IUPACN-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(C(=O)C(C)(C)C)CC4)cc3C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C34H38ClF3N2O4S/c1-5-45(43,44)26-10-6-22(7-11-26)20-31(41)39-25-9-13-28(30(35)21-25)27-12-8-24(19-29(27)34(36,37)38)18-23-14-16-40(17-15-23)32(42)33(2,3)4/h6-13,19,21,23H,5,14-18,20H2,1-4H3,(H,39,41)
InChIKeyDSUHTCDYHNKKDP-UHFFFAOYSA-N
MW663.20 g/mol
LogP7.83
Rot. Bonds8

About N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 71286169) has the molecular formula C34H38ClF3N2O4S and a molecular weight of 663.20 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID71286169
Molecular FormulaC34H38ClF3N2O4S
Molecular Weight663.20 g/mol
Exact Mass662.22
IUPAC NameN-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(C(=O)C(C)(C)C)CC4)cc3C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C34H38ClF3N2O4S/c1-5-45(43,44)26-10-6-22(7-11-26)20-31(41)39-25-9-13-28(30(35)21-25)27-12-8-24(19-29(27)34(36,37)38)18-23-14-16-40(17-15-23)32(42)33(2,3)4/h6-13,19,21,23H,5,14-18,20H2,1-4H3,(H,39,41)
InChIKeyDSUHTCDYHNKKDP-UHFFFAOYSA-N
XLogP7.83
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.20
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2,5-dichlorophenyl)-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71284005
N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122622702
N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide
CID 122627317
1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 142714451
N-[4-(2-butoxyphenyl)-3-chlorophenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71289987
1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
CID 155299034
N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 142578807
N-(4-chloro-3-pyridin-4-ylphenyl)-2-(4-ethylsulfonylphenyl)acetamide
CID 71285892
N-[4-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71289968
2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 16555174
2-(4-ethylsulfonylphenyl)-N-[4-[5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide
CID 146298098
N-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118395824

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 71286169) is N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(C(=O)C(C)(C)C)CC4)cc3C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is DSUHTCDYHNKKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClF3N2O4S/c1-5-45(43,44)26-10-6-22(7-11-26)20-31(41)39-25-9-13-28(30(35)21-25)27-12-8-24(19-29(27)34(36,37)38)18-23-14-16-40(17-15-23)32(42)33(2,3)4/h6-13,19,21,23H,5,14-18,20H2,1-4H3,(H,39,41).
What are the key properties of N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 663.20 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 71286169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).