2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid

C28H32F3N5O5S — CID 10233589

IUPAC2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCC4)CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C28H32F3N5O5S/c29-28(30,31)23-17-21(8-9-24(23)41-22-10-14-35(15-11-22)25-7-2-12-34-25)36(42(39,40)18-26(37)38)13-3-5-19-4-1-6-20(16-19)27(32)33/h1,3-6,8-9,16-17,22H,2,7,10-15,18H2,(H3,32,33)(H,37,38)/b5-3+
InChIKeyBLCAHXDAPSYZAA-HWKANZROSA-N
MW607.66 g/mol
LogP3.96
Rot. Bonds10

About 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid

2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid (PubChem CID 10233589) has the molecular formula C28H32F3N5O5S and a molecular weight of 607.66 g/mol. Its IUPAC name is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid
PubChem CID10233589
Molecular FormulaC28H32F3N5O5S
Molecular Weight607.66 g/mol
Exact Mass607.21
IUPAC Name2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCC4)CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C28H32F3N5O5S/c29-28(30,31)23-17-21(8-9-24(23)41-22-10-14-35(15-11-22)25-7-2-12-34-25)36(42(39,40)18-26(37)38)13-3-5-19-4-1-6-20(16-19)27(32)33/h1,3-6,8-9,16-17,22H,2,7,10-15,18H2,(H3,32,33)(H,37,38)/b5-3+
InChIKeyBLCAHXDAPSYZAA-HWKANZROSA-N
XLogP3.96
TPSA149.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

YM-60828
CID 9807238
ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate
CID 18318187
N-[3-(3-Carbamimidoyl-phenyl)-allyl]-N-{4-[1-(1-imino-ethyl)-piperidin-4-yloxy]-3-trifluoromethyl-phenyl}-succinamic acid
CID 44274865
YM-75466
CID 9874074
((7-Carbamimidoyl-naphthalen-2-ylmethyl)-{4-[1-(1-imino-ethyl)-piperidin-4-yloxy]-phenyl}-sulfamoyl)-acetic acid ethyl ester
CID 15392323
Ethyl 2-[[3-(3-carbamimidoylphenyl)phenyl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
CID 44368086
2-[[3-(3-Carbamimidoylphenyl)phenyl]methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 44368299
2-(2-(5-Carbamimidoyl-2-hydroxystyryl)-5-(1-(1-iminoethyl)piperidin-4-yloxy)indolin-1-ylsulfonyl)acetic acid
CID 135487779
4-Hydroxy-3-{3-[4-(1-methanesulfonyl-piperidin-4-yloxy)-3-trifluoromethyl-phenylamino]-propenyl}-benzamidine
CID 135581665
R-142086
CID 16220198
2-[[3-(3-Carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69489028
2-[(7-Carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride
CID 9829609

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid?
The IUPAC name of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid (CID 10233589) is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid?
The canonical SMILES for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid is [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCC4)CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)O)c1.
What is the InChIKey of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid?
The InChIKey is BLCAHXDAPSYZAA-HWKANZROSA-N. The full InChI is InChI=1S/C28H32F3N5O5S/c29-28(30,31)23-17-21(8-9-24(23)41-22-10-14-35(15-11-22)25-7-2-12-34-25)36(42(39,40)18-26(37)38)13-3-5-19-4-1-6-20(16-19)27(32)33/h1,3-6,8-9,16-17,22H,2,7,10-15,18H2,(H3,32,33)(H,37,38)/b5-3+.
What are the key properties of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid?
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid has a molecular weight of 607.66 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 10233589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).