2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C29H33F3N4O5S — CID 146211890

IUPAC2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc(C(CC3CNC(=O)C3)C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C29H33F3N4O5S/c1-2-42(40,41)35-17-20-11-12-36(18-20)28(39)23-7-5-22(6-8-23)25(13-21-14-26(37)33-16-21)27(38)34-15-19-3-9-24(10-4-19)29(30,31)32/h2-10,20-21,25,35H,1,11-18H2,(H,33,37)(H,34,38)/t20-,21?,25?/m1/s1
InChIKeyVCPWOIFJTWSHDY-JMOWIOHXSA-N
MW606.67 g/mol
LogP3.16
Rot. Bonds11

About 2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 146211890) has the molecular formula C29H33F3N4O5S and a molecular weight of 606.67 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID146211890
Molecular FormulaC29H33F3N4O5S
Molecular Weight606.67 g/mol
Exact Mass606.21
IUPAC Name2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc(C(CC3CNC(=O)C3)C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C29H33F3N4O5S/c1-2-42(40,41)35-17-20-11-12-36(18-20)28(39)23-7-5-22(6-8-23)25(13-21-14-26(37)33-16-21)27(38)34-15-19-3-9-24(10-4-19)29(30,31)32/h2-10,20-21,25,35H,1,11-18H2,(H,33,37)(H,34,38)/t20-,21?,25?/m1/s1
InChIKeyVCPWOIFJTWSHDY-JMOWIOHXSA-N
XLogP3.16
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.67
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210769
N-[[(3S)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210694
2-[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211217
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210697
N-[[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210343
6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide
CID 146210660
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211923
N-[[1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210390
N-[[1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211753
3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 151420301
N-[[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211417

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 146211890) is 2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is C=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc(C(CC3CNC(=O)C3)C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)C1.
What is the InChIKey of 2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is VCPWOIFJTWSHDY-JMOWIOHXSA-N. The full InChI is InChI=1S/C29H33F3N4O5S/c1-2-42(40,41)35-17-20-11-12-36(18-20)28(39)23-7-5-22(6-8-23)25(13-21-14-26(37)33-16-21)27(38)34-15-19-3-9-24(10-4-19)29(30,31)32/h2-10,20-21,25,35H,1,11-18H2,(H,33,37)(H,34,38)/t20-,21?,25?/m1/s1.
What are the key properties of 2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 606.67 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 146211890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).