4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide

C25H30Cl2F3N3O4S — CID 66844425

IUPAC4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
SMILESCC(CCN1CCC(S(C)(=O)=O)CC1N)(C(=O)NCc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H30Cl2F3N3O4S/c1-24(17-5-8-20(26)21(27)13-17,10-12-33-11-9-19(14-22(33)31)38(2,35)36)23(34)32-15-16-3-6-18(7-4-16)37-25(28,29)30/h3-8,13,19,22H,9-12,14-15,31H2,1-2H3,(H,32,34)
InChIKeyJURBSZZCNGLKFD-UHFFFAOYSA-N
MW596.50 g/mol
LogP4.65
Rot. Bonds9

About 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide

4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide (PubChem CID 66844425) has the molecular formula C25H30Cl2F3N3O4S and a molecular weight of 596.50 g/mol. Its IUPAC name is 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
PubChem CID66844425
Molecular FormulaC25H30Cl2F3N3O4S
Molecular Weight596.50 g/mol
Exact Mass595.13
IUPAC Name4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
SMILESCC(CCN1CCC(S(C)(=O)=O)CC1N)(C(=O)NCc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H30Cl2F3N3O4S/c1-24(17-5-8-20(26)21(27)13-17,10-12-33-11-9-19(14-22(33)31)38(2,35)36)23(34)32-15-16-3-6-18(7-4-16)37-25(28,29)30/h3-8,13,19,22H,9-12,14-15,31H2,1-2H3,(H,32,34)
InChIKeyJURBSZZCNGLKFD-UHFFFAOYSA-N
XLogP4.65
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.50
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 66844165
4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
CID 154434613
N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 25124323
2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide
CID 70801981
2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpentanamide
CID 143776014
2-amino-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61259411
2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 76580957
4-chloro-3-(diethylsulfamoyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24584146
2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 33312013
4-amino-N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]butanamide
CID 143603942
2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid
CID 66646719
(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61260128

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide?
The IUPAC name of 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide (CID 66844425) is 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide?
The canonical SMILES for 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide is CC(CCN1CCC(S(C)(=O)=O)CC1N)(C(=O)NCc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide?
The InChIKey is JURBSZZCNGLKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2F3N3O4S/c1-24(17-5-8-20(26)21(27)13-17,10-12-33-11-9-19(14-22(33)31)38(2,35)36)23(34)32-15-16-3-6-18(7-4-16)37-25(28,29)30/h3-8,13,19,22H,9-12,14-15,31H2,1-2H3,(H,32,34).
What are the key properties of 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide?
4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide has a molecular weight of 596.50 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide is sourced from PubChem (CID 66844425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).