(2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate

C27H35F3N2O5 — CID 54017434

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESO=C(On1c(O)ccc1O)c1ccc(N(CCCCCCCCC2CCCCC2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H35F3N2O5/c28-27(29,30)26(36)31(19-9-4-2-1-3-6-10-20-11-7-5-8-12-20)22-15-13-21(14-16-22)25(35)37-32-23(33)17-18-24(32)34/h13-18,20,33-34H,1-12,19H2
InChIKeyKWOJLMRMMVPGLH-UHFFFAOYSA-N
MW524.58 g/mol
LogP6.37
Rot. Bonds12

About (2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 54017434) has the molecular formula C27H35F3N2O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID54017434
Molecular FormulaC27H35F3N2O5
Molecular Weight524.58 g/mol
Exact Mass524.25
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESO=C(On1c(O)ccc1O)c1ccc(N(CCCCCCCCC2CCCCC2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H35F3N2O5/c28-27(29,30)26(36)31(19-9-4-2-1-3-6-10-20-11-7-5-8-12-20)22-15-13-21(14-16-22)25(35)37-32-23(33)17-18-24(32)34/h13-18,20,33-34H,1-12,19H2
InChIKeyKWOJLMRMMVPGLH-UHFFFAOYSA-N
XLogP6.37
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
CID 54035650
(2,5-Dihydroxypyrrol-1-yl) 4-azidobenzoate
CID 136133759
(2,5-Dihydroxypyrrol-1-yl) 4-[hexadecyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 53977146
(2,5-Dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate
CID 54314089
(2,5-Dihydroxypyrrol-1-yl) 2-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54317860
(2,5-Dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54394822
(2,5-Dihydroxypyrrol-1-yl) 6-[[3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate
CID 90736181
(2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 90945593
(2,5-Dihydroxypyrrol-1-yl) 3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90994697
(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 91126543
(2,5-Dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzoate
CID 91168466
(2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate
CID 91480917

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate (CID 54017434) is (2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate is O=C(On1c(O)ccc1O)c1ccc(N(CCCCCCCCC2CCCCC2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is KWOJLMRMMVPGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O5/c28-27(29,30)26(36)31(19-9-4-2-1-3-6-10-20-11-7-5-8-12-20)22-15-13-21(14-16-22)25(35)37-32-23(33)17-18-24(32)34/h13-18,20,33-34H,1-12,19H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 524.58 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 54017434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).