(E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid

C26H24F5N3O7S — CID 162554738

IUPAC(E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
SMILESC=CC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)/C=C/C(=O)O)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H24F5N3O7S/c1-2-25(27,28)18-5-3-17(4-6-18)15-32-24(38)21-16-33(22(35)11-12-23(36)37)13-14-34(21)42(39,40)20-9-7-19(8-10-20)41-26(29,30)31/h2-12,21H,1,13-16H2,(H,32,38)(H,36,37)/b12-11+/t21-/m1/s1
InChIKeyGYDNTGDNMQSVNC-RJRNSMGGSA-N
MW617.55 g/mol
LogP3.02
Rot. Bonds10

About (E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 162554738) has the molecular formula C26H24F5N3O7S and a molecular weight of 617.55 g/mol. Its IUPAC name is (E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID162554738
Molecular FormulaC26H24F5N3O7S
Molecular Weight617.55 g/mol
Exact Mass617.13
IUPAC Name(E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
SMILESC=CC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)/C=C/C(=O)O)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H24F5N3O7S/c1-2-25(27,28)18-5-3-17(4-6-18)15-32-24(38)21-16-33(22(35)11-12-23(36)37)13-14-34(21)42(39,40)20-9-7-19(8-10-20)41-26(29,30)31/h2-12,21H,1,13-16H2,(H,32,38)(H,36,37)/b12-11+/t21-/m1/s1
InChIKeyGYDNTGDNMQSVNC-RJRNSMGGSA-N
XLogP3.02
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 59703777
(2R)-4-acetyl-N-[[4-(3-hydroxypropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409755
(3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 89217112
(3R)-1-N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 89217079
4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 67409032
(3R)-1-N-[(1Z,3E)-1-amino-5-(cyclopropylcarbamoyl)hexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 87677246
(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67407448
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67409669
4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67408925
(2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408733
6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
CID 67411940

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid (CID 162554738) is (E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid is C=CC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)/C=C/C(=O)O)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is GYDNTGDNMQSVNC-RJRNSMGGSA-N. The full InChI is InChI=1S/C26H24F5N3O7S/c1-2-25(27,28)18-5-3-17(4-6-18)15-32-24(38)21-16-33(22(35)11-12-23(36)37)13-14-34(21)42(39,40)20-9-7-19(8-10-20)41-26(29,30)31/h2-12,21H,1,13-16H2,(H,32,38)(H,36,37)/b12-11+/t21-/m1/s1.
What are the key properties of (E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 617.55 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 162554738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).