2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C31H32F3N3O4S — CID 146210697

IUPAC2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC=CS(=O)(=O)NC[C@@H]1CCCN1C(=O)c1ccc(C(Cc2ccccc2)C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H32F3N3O4S/c1-2-42(40,41)36-21-27-9-6-18-37(27)30(39)25-14-12-24(13-15-25)28(19-22-7-4-3-5-8-22)29(38)35-20-23-10-16-26(17-11-23)31(32,33)34/h2-5,7-8,10-17,27-28,36H,1,6,9,18-21H2,(H,35,38)/t27-,28?/m0/s1
InChIKeyRKRDXDOLWGFXPA-MBMZGMDYSA-N
MW599.68 g/mol
LogP5.02
Rot. Bonds11

About 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 146210697) has the molecular formula C31H32F3N3O4S and a molecular weight of 599.68 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID146210697
Molecular FormulaC31H32F3N3O4S
Molecular Weight599.68 g/mol
Exact Mass599.21
IUPAC Name2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC=CS(=O)(=O)NC[C@@H]1CCCN1C(=O)c1ccc(C(Cc2ccccc2)C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H32F3N3O4S/c1-2-42(40,41)36-21-27-9-6-18-37(27)30(39)25-14-12-24(13-15-25)28(19-22-7-4-3-5-8-22)29(38)35-20-23-10-16-26(17-11-23)31(32,33)34/h2-5,7-8,10-17,27-28,36H,1,6,9,18-21H2,(H,35,38)/t27-,28?/m0/s1
InChIKeyRKRDXDOLWGFXPA-MBMZGMDYSA-N
XLogP5.02
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211923
(2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210912
2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146211890
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210769
2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 146211410
N-[[(3S)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210694
N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146212011
N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146211934
N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146212037
2-[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211217
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 67371292
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 119649401

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 146210697) is 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is C=CS(=O)(=O)NC[C@@H]1CCCN1C(=O)c1ccc(C(Cc2ccccc2)C(=O)NCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is RKRDXDOLWGFXPA-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H32F3N3O4S/c1-2-42(40,41)36-21-27-9-6-18-37(27)30(39)25-14-12-24(13-15-25)28(19-22-7-4-3-5-8-22)29(38)35-20-23-10-16-26(17-11-23)31(32,33)34/h2-5,7-8,10-17,27-28,36H,1,6,9,18-21H2,(H,35,38)/t27-,28?/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 599.68 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 146210697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).