(2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate

C26H23ClF6N2O5 — CID 54314089

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCCC(=O)On1c(O)ccc1O)Cc1ccc(Cl)cc1
InChIInChI=1S/C26H23ClF6N2O5/c1-34(24(39)16-12-17(25(28,29)30)14-18(13-16)26(31,32)33)20(11-15-5-7-19(27)8-6-15)3-2-4-23(38)40-35-21(36)9-10-22(35)37/h5-10,12-14,20,36-37H,2-4,11H2,1H3
InChIKeySMXWDBQDRLHIEA-UHFFFAOYSA-N
MW592.92 g/mol
LogP6.10
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate

(2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate (PubChem CID 54314089) has the molecular formula C26H23ClF6N2O5 and a molecular weight of 592.92 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate
PubChem CID54314089
Molecular FormulaC26H23ClF6N2O5
Molecular Weight592.92 g/mol
Exact Mass592.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCCC(=O)On1c(O)ccc1O)Cc1ccc(Cl)cc1
InChIInChI=1S/C26H23ClF6N2O5/c1-34(24(39)16-12-17(25(28,29)30)14-18(13-16)26(31,32)33)20(11-15-5-7-19(27)8-6-15)3-2-4-23(38)40-35-21(36)9-10-22(35)37/h5-10,12-14,20,36-37H,2-4,11H2,1H3
InChIKeySMXWDBQDRLHIEA-UHFFFAOYSA-N
XLogP6.10
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.92
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-naphthalen-2-ylbutanoate
CID 53780793
(2,5-Dihydroxypyrrol-1-yl) 4-[hexadecyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 53977146
(2,5-Dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54017434
(2,5-Dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54394822
(2,5-Dihydroxypyrrol-1-yl) 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 91512471

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate (CID 54314089) is (2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCCC(=O)On1c(O)ccc1O)Cc1ccc(Cl)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate?
The InChIKey is SMXWDBQDRLHIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF6N2O5/c1-34(24(39)16-12-17(25(28,29)30)14-18(13-16)26(31,32)33)20(11-15-5-7-19(27)8-6-15)3-2-4-23(38)40-35-21(36)9-10-22(35)37/h5-10,12-14,20,36-37H,2-4,11H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate?
(2,5-dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate has a molecular weight of 592.92 g/mol, XLogP of 6.10, 9 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) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate is sourced from PubChem (CID 54314089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).