N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride

C23H29ClF3N3O3S — CID 10186311

IUPACN-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(NS(C)(=O)=O)c1.Cl
InChIInChI=1S/C23H28F3N3O3S.ClH/c1-28(22(30)14-17-8-10-19(11-9-17)23(24,25)26)21(16-29-12-3-4-13-29)18-6-5-7-20(15-18)27-33(2,31)32;/h5-11,15,21,27H,3-4,12-14,16H2,1-2H3;1H/t21-;/m1./s1
InChIKeyDEBJESSLAZFBJO-ZMBIFBSDSA-N
MW520.02 g/mol
LogP4.34
Rot. Bonds8

About N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride

N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 10186311) has the molecular formula C23H29ClF3N3O3S and a molecular weight of 520.02 g/mol. Its IUPAC name is N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
PubChem CID10186311
Molecular FormulaC23H29ClF3N3O3S
Molecular Weight520.02 g/mol
Exact Mass519.16
IUPAC NameN-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(NS(C)(=O)=O)c1.Cl
InChIInChI=1S/C23H28F3N3O3S.ClH/c1-28(22(30)14-17-8-10-19(11-9-17)23(24,25)26)21(16-29-12-3-4-13-29)18-6-5-7-20(15-18)27-33(2,31)32;/h5-11,15,21,27H,3-4,12-14,16H2,1-2H3;1H/t21-;/m1./s1
InChIKeyDEBJESSLAZFBJO-ZMBIFBSDSA-N
XLogP4.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.02
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 23594235
2-[2-amino-4-(trifluoromethyl)phenyl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
CID 10343272
N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[2-(methanesulfonamido)phenyl]-N-methylacetamide;methanesulfonic acid
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N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
N-methyl-2-phenyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 86268656
ethane;N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 91275660
N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-piperidin-1-ylethyl]acetamide
CID 86268866
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CID 10229395
2-(4-aminophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
CID 10452010
N-methyl-N-[1-[4-(methylsulfamoyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-phenylacetamide;hydrochloride
CID 10161182
N-methyl-2-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 118927562
2-(3,4-dimethylphenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 10186311) is N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(NS(C)(=O)=O)c1.Cl.
What is the InChIKey of N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The InChIKey is DEBJESSLAZFBJO-ZMBIFBSDSA-N. The full InChI is InChI=1S/C23H28F3N3O3S.ClH/c1-28(22(30)14-17-8-10-19(11-9-17)23(24,25)26)21(16-29-12-3-4-13-29)18-6-5-7-20(15-18)27-33(2,31)32;/h5-11,15,21,27H,3-4,12-14,16H2,1-2H3;1H/t21-;/m1./s1.
What are the key properties of N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride has a molecular weight of 520.02 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 10186311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).