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

C27H30ClFN2O5 — CID 123139485

IUPAC3-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(CN(C2CC(C(=O)O)C2)C(C)c2ccc(Cl)c(F)c2)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C27H30ClFN2O5/c1-16-11-18(3-6-24(16)36-10-9-30-25(32)7-8-26(30)33)15-31(21-12-20(13-21)27(34)35)17(2)19-4-5-22(28)23(29)14-19/h3-8,11,14,17,20-21,32-33H,9-10,12-13,15H2,1-2H3,(H,34,35)
InChIKeyWTDZLHYDQKOTBY-UHFFFAOYSA-N
MW517.00 g/mol
LogP5.51
Rot. Bonds10

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

3-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 123139485) has the molecular formula C27H30ClFN2O5 and a molecular weight of 517.00 g/mol. Its IUPAC name is 3-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid
PubChem CID123139485
Molecular FormulaC27H30ClFN2O5
Molecular Weight517.00 g/mol
Exact Mass516.18
IUPAC Name3-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(CN(C2CC(C(=O)O)C2)C(C)c2ccc(Cl)c(F)c2)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C27H30ClFN2O5/c1-16-11-18(3-6-24(16)36-10-9-30-25(32)7-8-26(30)33)15-31(21-12-20(13-21)27(34)35)17(2)19-4-5-22(28)23(29)14-19/h3-8,11,14,17,20-21,32-33H,9-10,12-13,15H2,1-2H3,(H,34,35)
InChIKeyWTDZLHYDQKOTBY-UHFFFAOYSA-N
XLogP5.51
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 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) is 3-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid is Cc1cc(CN(C2CC(C(=O)O)C2)C(C)c2ccc(Cl)c(F)c2)ccc1OCCn1c(O)ccc1O.
What is the InChIKey of 3-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is WTDZLHYDQKOTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O5/c1-16-11-18(3-6-24(16)36-10-9-30-25(32)7-8-26(30)33)15-31(21-12-20(13-21)27(34)35)17(2)19-4-5-22(28)23(29)14-19/h3-8,11,14,17,20-21,32-33H,9-10,12-13,15H2,1-2H3,(H,34,35).
What are the key properties of 3-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid?
3-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 517.00 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123139485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).