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

C25H30Cl2F3N3O3S — CID 66843964

IUPAC4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC(CCN1CCC(S(C)(=O)=O)CC1N)(C(=O)NCc1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H30Cl2F3N3O3S/c1-24(18-7-8-20(26)21(27)13-18,10-12-33-11-9-19(14-22(33)31)37(2,35)36)23(34)32-15-16-3-5-17(6-4-16)25(28,29)30/h3-8,13,19,22H,9-12,14-15,31H2,1-2H3,(H,32,34)
InChIKeyLUOYZYDUHQOGJU-UHFFFAOYSA-N
MW580.50 g/mol
LogP4.77
Rot. Bonds8

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

4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 66843964) has the molecular formula C25H30Cl2F3N3O3S and a molecular weight of 580.50 g/mol. Its IUPAC name is 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID66843964
Molecular FormulaC25H30Cl2F3N3O3S
Molecular Weight580.50 g/mol
Exact Mass579.13
IUPAC Name4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC(CCN1CCC(S(C)(=O)=O)CC1N)(C(=O)NCc1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H30Cl2F3N3O3S/c1-24(18-7-8-20(26)21(27)13-18,10-12-33-11-9-19(14-22(33)31)37(2,35)36)23(34)32-15-16-3-5-17(6-4-16)25(28,29)30/h3-8,13,19,22H,9-12,14-15,31H2,1-2H3,(H,32,34)
InChIKeyLUOYZYDUHQOGJU-UHFFFAOYSA-N
XLogP4.77
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.50
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 66843964) is 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is CC(CCN1CCC(S(C)(=O)=O)CC1N)(C(=O)NCc1ccc(C(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-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is LUOYZYDUHQOGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2F3N3O3S/c1-24(18-7-8-20(26)21(27)13-18,10-12-33-11-9-19(14-22(33)31)37(2,35)36)23(34)32-15-16-3-5-17(6-4-16)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-(trifluoromethyl)phenyl]methyl]butanamide?
4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 580.50 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 66843964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).