4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C31H38ClFN2O5 — CID 123315945

IUPAC4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc(Cl)c(F)c2)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C31H38ClFN2O5/c1-3-23-16-22(6-11-28(23)40-15-14-35-29(36)12-13-30(35)37)19-34(18-21-4-7-24(8-5-21)31(38)39)20(2)25-9-10-26(32)27(33)17-25/h6,9-13,16-17,20-21,24,36-37H,3-5,7-8,14-15,18-19H2,1-2H3,(H,38,39)
InChIKeyYZGPIYOOYMMEQC-UHFFFAOYSA-N
MW573.11 g/mol
LogP6.79
Rot. Bonds12

About 4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 123315945) has the molecular formula C31H38ClFN2O5 and a molecular weight of 573.11 g/mol. Its IUPAC name is 4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID123315945
Molecular FormulaC31H38ClFN2O5
Molecular Weight573.11 g/mol
Exact Mass572.25
IUPAC Name4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc(Cl)c(F)c2)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C31H38ClFN2O5/c1-3-23-16-22(6-11-28(23)40-15-14-35-29(36)12-13-30(35)37)19-34(18-21-4-7-24(8-5-21)31(38)39)20(2)25-9-10-26(32)27(33)17-25/h6,9-13,16-17,20-21,24,36-37H,3-5,7-8,14-15,18-19H2,1-2H3,(H,38,39)
InChIKeyYZGPIYOOYMMEQC-UHFFFAOYSA-N
XLogP6.79
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.11
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid
CID 87252417
4-(4-Chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one
CID 123136535
3-[1-(4-Chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid
CID 123139485
(3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
CID 123140974
3-[Butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 123145798
3-(4-Chlorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
CID 123153544
4-[[(4-chloro-5-fluoro-2,3-dihydro-1H-inden-1-yl)-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 123156887
3-(4-Chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid
CID 123173247
4-[1-[1-(4-Chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid
CID 123174366
3-[Cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 123201553
3-[Cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 123215477
4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 123216188

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 123315945) is 4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is CCc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc(Cl)c(F)c2)ccc1OCCn1c(O)ccc1O.
What is the InChIKey of 4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YZGPIYOOYMMEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN2O5/c1-3-23-16-22(6-11-28(23)40-15-14-35-29(36)12-13-30(35)37)19-34(18-21-4-7-24(8-5-21)31(38)39)20(2)25-9-10-26(32)27(33)17-25/h6,9-13,16-17,20-21,24,36-37H,3-5,7-8,14-15,18-19H2,1-2H3,(H,38,39).
What are the key properties of 4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 573.11 g/mol, XLogP of 6.79, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123315945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).