N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide

C24H26F6N2OS — CID 59347805

IUPACN-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC(c1ccccc1)C(C)(C)N1CCCC1
InChIInChI=1S/C24H26F6N2OS/c1-22(2,32-11-7-8-12-32)20(15-9-5-4-6-10-15)31-21(33)19-17(24(28,29)30)13-16(23(25,26)27)14-18(19)34-3/h4-6,9-10,13-14,20H,7-8,11-12H2,1-3H3,(H,31,33)
InChIKeyXPPTUDQEBVTZSX-UHFFFAOYSA-N
MW504.54 g/mol
LogP6.79
Rot. Bonds6

About N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide

N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide (PubChem CID 59347805) has the molecular formula C24H26F6N2OS and a molecular weight of 504.54 g/mol. Its IUPAC name is N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide
PubChem CID59347805
Molecular FormulaC24H26F6N2OS
Molecular Weight504.54 g/mol
Exact Mass504.17
IUPAC NameN-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC(c1ccccc1)C(C)(C)N1CCCC1
InChIInChI=1S/C24H26F6N2OS/c1-22(2,32-11-7-8-12-32)20(15-9-5-4-6-10-15)31-21(33)19-17(24(28,29)30)13-16(23(25,26)27)14-18(19)34-3/h4-6,9-10,13-14,20H,7-8,11-12H2,1-3H3,(H,31,33)
InChIKeyXPPTUDQEBVTZSX-UHFFFAOYSA-N
XLogP6.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide (CID 59347805) is N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide is CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC(c1ccccc1)C(C)(C)N1CCCC1.
What is the InChIKey of N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide?
The InChIKey is XPPTUDQEBVTZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2OS/c1-22(2,32-11-7-8-12-32)20(15-9-5-4-6-10-15)31-21(33)19-17(24(28,29)30)13-16(23(25,26)27)14-18(19)34-3/h4-6,9-10,13-14,20H,7-8,11-12H2,1-3H3,(H,31,33).
What are the key properties of N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide?
N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide has a molecular weight of 504.54 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 59347805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).