N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

C26H31Cl2F3N4O4S — CID 140795309

IUPACN-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCCC(C(=O)NCCN)C2)c(C(F)(F)F)c1
InChIInChI=1S/C26H31Cl2F3N4O4S/c1-2-40(38,39)23-6-5-19(27)10-18(23)13-34-25(37)17-11-21(26(29,30)31)20(22(28)12-17)15-35-9-3-4-16(14-35)24(36)33-8-7-32/h5-6,10-12,16H,2-4,7-9,13-15,32H2,1H3,(H,33,36)(H,34,37)
InChIKeyQMOPJTGDSHFBRQ-UHFFFAOYSA-N
MW623.53 g/mol
LogP4.02
Rot. Bonds10

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

N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 140795309) has the molecular formula C26H31Cl2F3N4O4S and a molecular weight of 623.53 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID140795309
Molecular FormulaC26H31Cl2F3N4O4S
Molecular Weight623.53 g/mol
Exact Mass622.14
IUPAC NameN-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCCC(C(=O)NCCN)C2)c(C(F)(F)F)c1
InChIInChI=1S/C26H31Cl2F3N4O4S/c1-2-40(38,39)23-6-5-19(27)10-18(23)13-34-25(37)17-11-21(26(29,30)31)20(22(28)12-17)15-35-9-3-4-16(14-35)24(36)33-8-7-32/h5-6,10-12,16H,2-4,7-9,13-15,32H2,1H3,(H,33,36)(H,34,37)
InChIKeyQMOPJTGDSHFBRQ-UHFFFAOYSA-N
XLogP4.02
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.53
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide
CID 134538110
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
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
N-(2-aminoethyl)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxamide
CID 104869329
N-(2-aminoethyl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916674
tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134548730

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (CID 140795309) is N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CCCC(C(=O)NCCN)C2)c(C(F)(F)F)c1.
What is the InChIKey of N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is QMOPJTGDSHFBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2F3N4O4S/c1-2-40(38,39)23-6-5-19(27)10-18(23)13-34-25(37)17-11-21(26(29,30)31)20(22(28)12-17)15-35-9-3-4-16(14-35)24(36)33-8-7-32/h5-6,10-12,16H,2-4,7-9,13-15,32H2,1H3,(H,33,36)(H,34,37).
What are the key properties of N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 623.53 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 140795309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).