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

C25H30Cl2F3N3O3S — CID 66843943

IUPAC4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CCN1CCC(S(C)(=O)=O)CC1N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H30Cl2F3N3O3S/c1-32(15-16-3-6-18(7-4-16)25(28,29)30)24(34)20(17-5-8-21(26)22(27)13-17)10-12-33-11-9-19(14-23(33)31)37(2,35)36/h3-8,13,19-20,23H,9-12,14-15,31H2,1-2H3
InChIKeyMNMHWMQCUWQKIY-UHFFFAOYSA-N
MW580.50 g/mol
LogP4.94
Rot. Bonds8

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

4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 66843943) 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)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID66843943
Molecular FormulaC25H30Cl2F3N3O3S
Molecular Weight580.50 g/mol
Exact Mass579.13
IUPAC Name4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CCN1CCC(S(C)(=O)=O)CC1N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H30Cl2F3N3O3S/c1-32(15-16-3-6-18(7-4-16)25(28,29)30)24(34)20(17-5-8-21(26)22(27)13-17)10-12-33-11-9-19(14-23(33)31)37(2,35)36/h3-8,13,19-20,23H,9-12,14-15,31H2,1-2H3
InChIKeyMNMHWMQCUWQKIY-UHFFFAOYSA-N
XLogP4.94
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
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)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 66843943) is 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CCN1CCC(S(C)(=O)=O)CC1N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is MNMHWMQCUWQKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2F3N3O3S/c1-32(15-16-3-6-18(7-4-16)25(28,29)30)24(34)20(17-5-8-21(26)22(27)13-17)10-12-33-11-9-19(14-23(33)31)37(2,35)36/h3-8,13,19-20,23H,9-12,14-15,31H2,1-2H3.
What are the key properties of 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 580.50 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 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)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 66843943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).