3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid

C29H33ClF2N2O5 — CID 123343326

About 3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid

3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid (PubChem CID 123343326) has the molecular formula C29H33ClF2N2O5 and a molecular weight of 563.04 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
• PubChem CID: 123343326
• Molecular Formula: C29H33ClF2N2O5
• Molecular Weight: 563.04 g/mol
• Exact Mass: 562.20
• IUPAC Name: 3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
• SMILES: O=C(O)CC(c1ccc(Cl)c(F)c1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC1CCCCC1
• InChI: InChI=1S/C29H33ClF2N2O5/c30-22-8-7-21(15-23(22)31)25(16-29(37)38)33(17-19-4-2-1-3-5-19)18-20-6-9-26(24(32)14-20)39-13-12-34-27(35)10-11-28(34)36/h6-11,14-15,19,25,35-36H,1-5,12-13,16-18H2,(H,37,38)
• InChIKey: BOFISCHNHHBGKU-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 95.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.04
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?

The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid (CID 123343326) is 3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid.

What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?

The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid is O=C(O)CC(c1ccc(Cl)c(F)c1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC1CCCCC1.

What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?

The InChIKey is BOFISCHNHHBGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF2N2O5/c30-22-8-7-21(15-23(22)31)25(16-29(37)38)33(17-19-4-2-1-3-5-19)18-20-6-9-26(24(32)14-20)39-13-12-34-27(35)10-11-28(34)36/h6-11,14-15,19,25,35-36H,1-5,12-13,16-18H2,(H,37,38).

What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?

3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid has a molecular weight of 563.04 g/mol, XLogP of 6.51, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 123343326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).