2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid

C35H38F2N2O6 — CID 20601815

IUPAC2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)CC4CCCCC4)CC3)c(F)c2)cc1)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C35H38F2N2O6/c36-24-8-16-31(29(20-24)35(42)43)39-34(41)19-23-6-11-26(12-7-23)44-28-15-17-32(30(37)21-28)45-27-13-9-25(10-14-27)38-33(40)18-22-4-2-1-3-5-22/h6-8,11-12,15-17,20-22,25,27H,1-5,9-10,13-14,18-19H2,(H,38,40)(H,39,41)(H,42,43)
InChIKeyALNSCCIQBSBMNP-UHFFFAOYSA-N
MW620.69 g/mol
LogP7.41
Rot. Bonds11

About 2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid

2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid (PubChem CID 20601815) has the molecular formula C35H38F2N2O6 and a molecular weight of 620.69 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid
PubChem CID20601815
Molecular FormulaC35H38F2N2O6
Molecular Weight620.69 g/mol
Exact Mass620.27
IUPAC Name2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)CC4CCCCC4)CC3)c(F)c2)cc1)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C35H38F2N2O6/c36-24-8-16-31(29(20-24)35(42)43)39-34(41)19-23-6-11-26(12-7-23)44-28-15-17-32(30(37)21-28)45-27-13-9-25(10-14-27)38-33(40)18-22-4-2-1-3-5-22/h6-8,11-12,15-17,20-22,25,27H,1-5,9-10,13-14,18-19H2,(H,38,40)(H,39,41)(H,42,43)
InChIKeyALNSCCIQBSBMNP-UHFFFAOYSA-N
XLogP7.41
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid (CID 20601815) is 2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)CC4CCCCC4)CC3)c(F)c2)cc1)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid?
The InChIKey is ALNSCCIQBSBMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N2O6/c36-24-8-16-31(29(20-24)35(42)43)39-34(41)19-23-6-11-26(12-7-23)44-28-15-17-32(30(37)21-28)45-27-13-9-25(10-14-27)38-33(40)18-22-4-2-1-3-5-22/h6-8,11-12,15-17,20-22,25,27H,1-5,9-10,13-14,18-19H2,(H,38,40)(H,39,41)(H,42,43).
What are the key properties of 2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid?
2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid has a molecular weight of 620.69 g/mol, XLogP of 7.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[4-[(2-cyclohexylacetyl)amino]cyclohexyl]oxy-3-fluorophenoxy]phenyl]acetyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 20601815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).