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

C30H36F4N4O4S — CID 146210769

IUPAC2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC=CS(=O)(=O)NCC1CCN(C(=O)c2ccc(C(CC3(F)CCCNC3)C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C30H36F4N4O4S/c1-2-43(41,42)37-18-22-12-15-38(19-22)28(40)24-8-6-23(7-9-24)26(16-29(31)13-3-14-35-20-29)27(39)36-17-21-4-10-25(11-5-21)30(32,33)34/h2,4-11,22,26,35,37H,1,3,12-20H2,(H,36,39)
InChIKeyDOUNBTVZVPRTFI-UHFFFAOYSA-N
MW624.70 g/mol
LogP4.11
Rot. Bonds11

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

2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 146210769) has the molecular formula C30H36F4N4O4S and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID146210769
Molecular FormulaC30H36F4N4O4S
Molecular Weight624.70 g/mol
Exact Mass624.24
IUPAC Name2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC=CS(=O)(=O)NCC1CCN(C(=O)c2ccc(C(CC3(F)CCCNC3)C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C30H36F4N4O4S/c1-2-43(41,42)37-18-22-12-15-38(19-22)28(40)24-8-6-23(7-9-24)26(16-29(31)13-3-14-35-20-29)27(39)36-17-21-4-10-25(11-5-21)30(32,33)34/h2,4-11,22,26,35,37H,1,3,12-20H2,(H,36,39)
InChIKeyDOUNBTVZVPRTFI-UHFFFAOYSA-N
XLogP4.11
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.70
LogP ≤ 54.11
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-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146211890
N-[[(3S)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210694
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210697
2-[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211217
6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide
CID 146210660
N-[[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210343
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211923
3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 151420301
N-[[1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211753
N-[[1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210390
N-[[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211417

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 146210769) is 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is C=CS(=O)(=O)NCC1CCN(C(=O)c2ccc(C(CC3(F)CCCNC3)C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)C1.
What is the InChIKey of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is DOUNBTVZVPRTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N4O4S/c1-2-43(41,42)37-18-22-12-15-38(19-22)28(40)24-8-6-23(7-9-24)26(16-29(31)13-3-14-35-20-29)27(39)36-17-21-4-10-25(11-5-21)30(32,33)34/h2,4-11,22,26,35,37H,1,3,12-20H2,(H,36,39).
What are the key properties of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 624.70 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 146210769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).