1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid

C58H62F12N4O10S — CID 87974485

IUPAC1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid
SMILESCC(O)CN(CC(C)O)C(=O)/C=C/c1c(-c2cccc(N3CCC(C(=O)O)CC3)c2)cc(Sc2cc(-c3cccc(N4CCC(C(=O)O)CC4)c3)c(/C=C/C(=O)N(CC(C)O)CC(C)O)c(C(F)(F)F)c2C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C58H62F12N4O10S/c1-31(75)27-73(28-32(2)76)47(79)13-11-41-43(37-7-5-9-39(23-37)71-19-15-35(16-20-71)53(81)82)25-45(51(57(65,66)67)49(41)55(59,60)61)85-46-26-44(38-8-6-10-40(24-38)72-21-17-36(18-22-72)54(83)84)42(50(56(62,63)64)52(46)58(68,69)70)12-14-48(80)74(29-33(3)77)30-34(4)78/h5-14,23-26,31-36,75-78H,15-22,27-30H2,1-4H3,(H,81,82)(H,83,84)/b13-11+,14-12+
InChIKeyHOJAHPCDYNCYPS-PHEQNACWSA-N
MW1235.19 g/mol
LogP11.06
Rot. Bonds20

About 1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid

1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 87974485) has the molecular formula C58H62F12N4O10S and a molecular weight of 1235.19 g/mol. Its IUPAC name is 1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid
PubChem CID87974485
Molecular FormulaC58H62F12N4O10S
Molecular Weight1235.19 g/mol
Exact Mass1234.40
IUPAC Name1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid
SMILESCC(O)CN(CC(C)O)C(=O)/C=C/c1c(-c2cccc(N3CCC(C(=O)O)CC3)c2)cc(Sc2cc(-c3cccc(N4CCC(C(=O)O)CC4)c3)c(/C=C/C(=O)N(CC(C)O)CC(C)O)c(C(F)(F)F)c2C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C58H62F12N4O10S/c1-31(75)27-73(28-32(2)76)47(79)13-11-41-43(37-7-5-9-39(23-37)71-19-15-35(16-20-71)53(81)82)25-45(51(57(65,66)67)49(41)55(59,60)61)85-46-26-44(38-8-6-10-40(24-38)72-21-17-36(18-22-72)54(83)84)42(50(56(62,63)64)52(46)58(68,69)70)12-14-48(80)74(29-33(3)77)30-34(4)78/h5-14,23-26,31-36,75-78H,15-22,27-30H2,1-4H3,(H,81,82)(H,83,84)/b13-11+,14-12+
InChIKeyHOJAHPCDYNCYPS-PHEQNACWSA-N
XLogP11.06
TPSA202.62 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001235.19
LogP ≤ 511.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid
CID 87973790
1-[3-[5-[5-[3-[(3S)-3-carboxypiperidin-1-yl]phenyl]-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-3-carboxylic acid
CID 87973530
1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid
CID 87973604
1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495363
2-methyl-3-[methyl-(1-phenylpiperidin-4-yl)amino]propanoic acid
CID 106821073
1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495277
1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495365
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid
CID 173225871
1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
CID 163799972
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504593

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid (CID 87974485) is 1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid is CC(O)CN(CC(C)O)C(=O)/C=C/c1c(-c2cccc(N3CCC(C(=O)O)CC3)c2)cc(Sc2cc(-c3cccc(N4CCC(C(=O)O)CC4)c3)c(/C=C/C(=O)N(CC(C)O)CC(C)O)c(C(F)(F)F)c2C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is HOJAHPCDYNCYPS-PHEQNACWSA-N. The full InChI is InChI=1S/C58H62F12N4O10S/c1-31(75)27-73(28-32(2)76)47(79)13-11-41-43(37-7-5-9-39(23-37)71-19-15-35(16-20-71)53(81)82)25-45(51(57(65,66)67)49(41)55(59,60)61)85-46-26-44(38-8-6-10-40(24-38)72-21-17-36(18-22-72)54(83)84)42(50(56(62,63)64)52(46)58(68,69)70)12-14-48(80)74(29-33(3)77)30-34(4)78/h5-14,23-26,31-36,75-78H,15-22,27-30H2,1-4H3,(H,81,82)(H,83,84)/b13-11+,14-12+.
What are the key properties of 1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid?
1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 1235.19 g/mol, XLogP of 11.06, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[4-[(E)-3-[bis(2-hydroxypropyl)amino]-3-oxoprop-1-enyl]-5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87974485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).