3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide

C24H27Cl2F3N2O2S — CID 134548660

IUPAC3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
SMILESCCS(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCCC(C)C2)c(C(F)(F)F)c1
InChIInChI=1S/C24H27Cl2F3N2O2S/c1-3-34(33)22-7-6-18(25)9-17(22)12-30-23(32)16-10-20(24(27,28)29)19(21(26)11-16)14-31-8-4-5-15(2)13-31/h6-7,9-11,15H,3-5,8,12-14H2,1-2H3,(H,30,32)
InChIKeyNZVFNHSBUQNMRA-UHFFFAOYSA-N
MW535.46 g/mol
LogP6.30
Rot. Bonds7

About 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 134548660) has the molecular formula C24H27Cl2F3N2O2S and a molecular weight of 535.46 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
PubChem CID134548660
Molecular FormulaC24H27Cl2F3N2O2S
Molecular Weight535.46 g/mol
Exact Mass534.11
IUPAC Name3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
SMILESCCS(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCCC(C)C2)c(C(F)(F)F)c1
InChIInChI=1S/C24H27Cl2F3N2O2S/c1-3-34(33)22-7-6-18(25)9-17(22)12-30-23(32)16-10-20(24(27,28)29)19(21(26)11-16)14-31-8-4-5-15(2)13-31/h6-7,9-11,15H,3-5,8,12-14H2,1-2H3,(H,30,32)
InChIKeyNZVFNHSBUQNMRA-UHFFFAOYSA-N
XLogP6.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[[(3S)-3-iodopiperidin-1-yl]methyl]-5-(trifluoromethoxy)benzamide
CID 134548534
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide
CID 134548589
3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
CID 148914824
N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 140795309
1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide
CID 134538110
tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate
CID 159569544
N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide
CID 134548359
methyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfinylphenyl)methylcarbamoyl]-2-fluorophenyl]methyl]pyrrolidin-3-yl]carbamate
CID 134548406
3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide
CID 130177490
N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide
CID 134548727
4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide
CID 134548497
3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 118119501

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide (CID 134548660) is 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide is CCS(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCCC(C)C2)c(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is NZVFNHSBUQNMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2F3N2O2S/c1-3-34(33)22-7-6-18(25)9-17(22)12-30-23(32)16-10-20(24(27,28)29)19(21(26)11-16)14-31-8-4-5-15(2)13-31/h6-7,9-11,15H,3-5,8,12-14H2,1-2H3,(H,30,32).
What are the key properties of 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 535.46 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 134548660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).