N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide

C22H22F3N3O4S — CID 55769720

IUPACN-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccc(C#N)cc2)CC(F)(F)F)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H22F3N3O4S/c1-32-19-9-8-18(12-20(19)33(30,31)28-10-2-3-11-28)21(29)27(15-22(23,24)25)14-17-6-4-16(13-26)5-7-17/h4-9,12H,2-3,10-11,14-15H2,1H3
InChIKeyRQUVLIHAWVSPHZ-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.56
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide

N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55769720) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55769720
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC NameN-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccc(C#N)cc2)CC(F)(F)F)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H22F3N3O4S/c1-32-19-9-8-18(12-20(19)33(30,31)28-10-2-3-11-28)21(29)27(15-22(23,24)25)14-17-6-4-16(13-26)5-7-17/h4-9,12H,2-3,10-11,14-15H2,1H3
InChIKeyRQUVLIHAWVSPHZ-UHFFFAOYSA-N
XLogP3.56
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-cyanophenyl)methyl]-4-methyl-3-morpholin-4-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55993802
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55779819
N-benzyl-4-methoxy-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742269
N-[(4-cyanophenyl)methyl]-3-(2-methylpiperidin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55993419
N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55769687
N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55992810
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
N-[2-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26796023
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 100795466
N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 95765010
N-cyclohexyl-N-ethyl-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18156104
4-methoxy-N-[(4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2694604

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide (CID 55769720) is N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide is COc1ccc(C(=O)N(Cc2ccc(C#N)cc2)CC(F)(F)F)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is RQUVLIHAWVSPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-32-19-9-8-18(12-20(19)33(30,31)28-10-2-3-11-28)21(29)27(15-22(23,24)25)14-17-6-4-16(13-26)5-7-17/h4-9,12H,2-3,10-11,14-15H2,1H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 481.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55769720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).