2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid

C32H34F2N2O6 — CID 20601800

IUPAC2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid
SMILESCC(C)(C)C(=O)NC1CCC(Oc2c(F)cc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)cc2F)CC1
InChIInChI=1S/C32H34F2N2O6/c1-32(2,3)31(40)35-20-10-14-22(15-11-20)42-29-25(33)17-23(18-26(29)34)41-21-12-8-19(9-13-21)16-28(37)36-27-7-5-4-6-24(27)30(38)39/h4-9,12-13,17-18,20,22H,10-11,14-16H2,1-3H3,(H,35,40)(H,36,37)(H,38,39)
InChIKeyRTRZMZDHQWTMOV-UHFFFAOYSA-N
MW580.63 g/mol
LogP6.49
Rot. Bonds9

About 2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20601800) has the molecular formula C32H34F2N2O6 and a molecular weight of 580.63 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid
PubChem CID20601800
Molecular FormulaC32H34F2N2O6
Molecular Weight580.63 g/mol
Exact Mass580.24
IUPAC Name2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid
SMILESCC(C)(C)C(=O)NC1CCC(Oc2c(F)cc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)cc2F)CC1
InChIInChI=1S/C32H34F2N2O6/c1-32(2,3)31(40)35-20-10-14-22(15-11-20)42-29-25(33)17-23(18-26(29)34)41-21-12-8-19(9-13-21)16-28(37)36-27-7-5-4-6-24(27)30(38)39/h4-9,12-13,17-18,20,22H,10-11,14-16H2,1-3H3,(H,35,40)(H,36,37)(H,38,39)
InChIKeyRTRZMZDHQWTMOV-UHFFFAOYSA-N
XLogP6.49
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid (CID 20601800) is 2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid is CC(C)(C)C(=O)NC1CCC(Oc2c(F)cc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)cc2F)CC1.
What is the InChIKey of 2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is RTRZMZDHQWTMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N2O6/c1-32(2,3)31(40)35-20-10-14-22(15-11-20)42-29-25(33)17-23(18-26(29)34)41-21-12-8-19(9-13-21)16-28(37)36-27-7-5-4-6-24(27)30(38)39/h4-9,12-13,17-18,20,22H,10-11,14-16H2,1-3H3,(H,35,40)(H,36,37)(H,38,39).
What are the key properties of 2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[4-[4-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 580.63 g/mol, XLogP of 6.49, 9 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-(2,2-dimethylpropanoylamino)cyclohexyl]oxy-3,5-difluorophenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).