1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide

C29H35Cl2F3N4O4S — CID 134538110

IUPAC1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCC[C@H](N3CCC(C(N)=O)CC3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C29H35Cl2F3N4O4S/c1-2-43(41,42)26-6-5-21(30)12-20(26)15-36-28(40)19-13-24(29(32,33)34)23(25(31)14-19)17-37-9-3-4-22(16-37)38-10-7-18(8-11-38)27(35)39/h5-6,12-14,18,22H,2-4,7-11,15-17H2,1H3,(H2,35,39)(H,36,40)/t22-/m0/s1
InChIKeyGICHIOUNNWPGER-QFIPXVFZSA-N
MW663.59 g/mol
LogP4.90
Rot. Bonds9

About 1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide

1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide (PubChem CID 134538110) has the molecular formula C29H35Cl2F3N4O4S and a molecular weight of 663.59 g/mol. Its IUPAC name is 1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide
PubChem CID134538110
Molecular FormulaC29H35Cl2F3N4O4S
Molecular Weight663.59 g/mol
Exact Mass662.17
IUPAC Name1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCC[C@H](N3CCC(C(N)=O)CC3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C29H35Cl2F3N4O4S/c1-2-43(41,42)26-6-5-21(30)12-20(26)15-36-28(40)19-13-24(29(32,33)34)23(25(31)14-19)17-37-9-3-4-22(16-37)38-10-7-18(8-11-38)27(35)39/h5-6,12-14,18,22H,2-4,7-11,15-17H2,1H3,(H2,35,39)(H,36,40)/t22-/m0/s1
InChIKeyGICHIOUNNWPGER-QFIPXVFZSA-N
XLogP4.90
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.59
LogP ≤ 54.90
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
3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
CID 148914824
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-[[(3R)-3-(2-aminoethyl)piperidin-1-yl]methyl]-3-chloro-5-(trifluoromethyl)phenyl]-[(5-chloro-2-ethylsulfonylphenyl)methylamino]methanol
CID 134548567
4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177502
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
tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate
CID 130177515

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide (CID 134538110) is 1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCC[C@H](N3CCC(C(N)=O)CC3)C2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide?
The InChIKey is GICHIOUNNWPGER-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H35Cl2F3N4O4S/c1-2-43(41,42)26-6-5-21(30)12-20(26)15-36-28(40)19-13-24(29(32,33)34)23(25(31)14-19)17-37-9-3-4-22(16-37)38-10-7-18(8-11-38)27(35)39/h5-6,12-14,18,22H,2-4,7-11,15-17H2,1H3,(H2,35,39)(H,36,40)/t22-/m0/s1.
What are the key properties of 1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide?
1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide has a molecular weight of 663.59 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 134538110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).