3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide

C30H36Cl2F3N3O4S — CID 148914824

IUPAC3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCC[C@H](C(=O)CC3CCNCC3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C30H36Cl2F3N3O4S/c1-2-43(41,42)28-6-5-23(31)13-22(28)16-37-29(40)21-14-25(30(33,34)35)24(26(32)15-21)18-38-11-3-4-20(17-38)27(39)12-19-7-9-36-10-8-19/h5-6,13-15,19-20,36H,2-4,7-12,16-18H2,1H3,(H,37,40)/t20-/m0/s1
InChIKeyPJIKLCGTFRTOBD-FQEVSTJZSA-N
MW662.60 g/mol
LogP5.91
Rot. Bonds10

About 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide (PubChem CID 148914824) has the molecular formula C30H36Cl2F3N3O4S and a molecular weight of 662.60 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
PubChem CID148914824
Molecular FormulaC30H36Cl2F3N3O4S
Molecular Weight662.60 g/mol
Exact Mass661.18
IUPAC Name3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCC[C@H](C(=O)CC3CCNCC3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C30H36Cl2F3N3O4S/c1-2-43(41,42)28-6-5-23(31)13-22(28)16-37-29(40)21-14-25(30(33,34)35)24(26(32)15-21)18-38-11-3-4-20(17-38)27(39)12-19-7-9-36-10-8-19/h5-6,13-15,19-20,36H,2-4,7-12,16-18H2,1H3,(H,37,40)/t20-/m0/s1
InChIKeyPJIKLCGTFRTOBD-FQEVSTJZSA-N
XLogP5.91
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.60
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134548660
3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide
CID 130177490
4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177502
[4-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol
CID 134548567
3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
CID 134538123
2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 134548671
tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 122504939
tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134548730
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide
CID 134548589

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide (CID 148914824) is 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCC[C@H](C(=O)CC3CCNCC3)C2)c(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is PJIKLCGTFRTOBD-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H36Cl2F3N3O4S/c1-2-43(41,42)28-6-5-23(31)13-22(28)16-37-29(40)21-14-25(30(33,34)35)24(26(32)15-21)18-38-11-3-4-20(17-38)27(39)12-19-7-9-36-10-8-19/h5-6,13-15,19-20,36H,2-4,7-12,16-18H2,1H3,(H,37,40)/t20-/m0/s1.
What are the key properties of 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 662.60 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 148914824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).