4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid

C31H37F3N2O6 — CID 123257780

IUPAC4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc(C(F)(F)F)cc2)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C31H37F3N2O6/c1-20(23-8-10-25(11-9-23)31(32,33)34)35(18-21-3-6-24(7-4-21)30(39)40)19-22-5-12-26(27(17-22)41-2)42-16-15-36-28(37)13-14-29(36)38/h5,8-14,17,20-21,24,37-38H,3-4,6-7,15-16,18-19H2,1-2H3,(H,39,40)
InChIKeyXGOAQEFSFNRMJQ-UHFFFAOYSA-N
MW590.64 g/mol
LogP6.46
Rot. Bonds12

About 4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 123257780) has the molecular formula C31H37F3N2O6 and a molecular weight of 590.64 g/mol. Its IUPAC name is 4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID123257780
Molecular FormulaC31H37F3N2O6
Molecular Weight590.64 g/mol
Exact Mass590.26
IUPAC Name4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc(C(F)(F)F)cc2)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C31H37F3N2O6/c1-20(23-8-10-25(11-9-23)31(32,33)34)35(18-21-3-6-24(7-4-21)30(39)40)19-22-5-12-26(27(17-22)41-2)42-16-15-36-28(37)13-14-29(36)38/h5,8-14,17,20-21,24,37-38H,3-4,6-7,15-16,18-19H2,1-2H3,(H,39,40)
InChIKeyXGOAQEFSFNRMJQ-UHFFFAOYSA-N
XLogP6.46
TPSA104.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 123257780) is 4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc(C(F)(F)F)cc2)ccc1OCCn1c(O)ccc1O.
What is the InChIKey of 4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XGOAQEFSFNRMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N2O6/c1-20(23-8-10-25(11-9-23)31(32,33)34)35(18-21-3-6-24(7-4-21)30(39)40)19-22-5-12-26(27(17-22)41-2)42-16-15-36-28(37)13-14-29(36)38/h5,8-14,17,20-21,24,37-38H,3-4,6-7,15-16,18-19H2,1-2H3,(H,39,40).
What are the key properties of 4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 590.64 g/mol, XLogP of 6.46, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123257780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).