3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide

C23H25ClF3N3O3S — CID 134548782

IUPAC3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1cc(OC(F)(F)F)cc(N2CCC(NC(C)=O)C2)c1
InChIInChI=1S/C23H25ClF3N3O3S/c1-3-34-21-5-4-17(24)8-16(21)12-28-22(32)15-9-19(11-20(10-15)33-23(25,26)27)30-7-6-18(13-30)29-14(2)31/h4-5,8-11,18H,3,6-7,12-13H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyWFOPVALOAVYOQY-UHFFFAOYSA-N
MW515.99 g/mol
LogP5.00
Rot. Bonds8

About 3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide

3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide (PubChem CID 134548782) has the molecular formula C23H25ClF3N3O3S and a molecular weight of 515.99 g/mol. Its IUPAC name is 3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
PubChem CID134548782
Molecular FormulaC23H25ClF3N3O3S
Molecular Weight515.99 g/mol
Exact Mass515.13
IUPAC Name3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1cc(OC(F)(F)F)cc(N2CCC(NC(C)=O)C2)c1
InChIInChI=1S/C23H25ClF3N3O3S/c1-3-34-21-5-4-17(24)8-16(21)12-28-22(32)15-9-19(11-20(10-15)33-23(25,26)27)30-7-6-18(13-30)29-14(2)31/h4-5,8-11,18H,3,6-7,12-13H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyWFOPVALOAVYOQY-UHFFFAOYSA-N
XLogP5.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.99
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide
CID 134548576
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide
CID 134548383
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 134548583
4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide
CID 134548497
N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetamide
CID 60583825
N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 113402290
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide
CID 134548571
2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
CID 159206528
N-cyclopropylacetamide;N-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxamide
CID 170731606
N-[1-[4-chloro-2-(methylaminomethyl)phenyl]piperidin-4-yl]acetamide
CID 114853385
2-methoxy-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 139001144
1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea
CID 125140707

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide (CID 134548782) is 3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide is CCSc1ccc(Cl)cc1CNC(=O)c1cc(OC(F)(F)F)cc(N2CCC(NC(C)=O)C2)c1.
What is the InChIKey of 3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is WFOPVALOAVYOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O3S/c1-3-34-21-5-4-17(24)8-16(21)12-28-22(32)15-9-19(11-20(10-15)33-23(25,26)27)30-7-6-18(13-30)29-14(2)31/h4-5,8-11,18H,3,6-7,12-13H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide?
3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 515.99 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 134548782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).