5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

C32H35F4N3O5 — CID 25154385

IUPAC5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCc1ccc(OCc2cnc(Oc3cc(C(=O)O)c(N(C(=O)C4CCC(C)CC4)C(C)C)cc3F)c(C(F)(F)F)c2)c(C)n1
InChIInChI=1S/C32H35F4N3O5/c1-17(2)39(30(40)22-9-6-18(3)7-10-22)26-14-25(33)28(13-23(26)31(41)42)44-29-24(32(34,35)36)12-21(15-37-29)16-43-27-11-8-19(4)38-20(27)5/h8,11-15,17-18,22H,6-7,9-10,16H2,1-5H3,(H,41,42)
InChIKeyVLRGVDXHDUXTGL-UHFFFAOYSA-N
MW617.64 g/mol
LogP7.89
Rot. Bonds9

About 5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (PubChem CID 25154385) has the molecular formula C32H35F4N3O5 and a molecular weight of 617.64 g/mol. Its IUPAC name is 5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
PubChem CID25154385
Molecular FormulaC32H35F4N3O5
Molecular Weight617.64 g/mol
Exact Mass617.25
IUPAC Name5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCc1ccc(OCc2cnc(Oc3cc(C(=O)O)c(N(C(=O)C4CCC(C)CC4)C(C)C)cc3F)c(C(F)(F)F)c2)c(C)n1
InChIInChI=1S/C32H35F4N3O5/c1-17(2)39(30(40)22-9-6-18(3)7-10-22)26-14-25(33)28(13-23(26)31(41)42)44-29-24(32(34,35)36)12-21(15-37-29)16-43-27-11-8-19(4)38-20(27)5/h8,11-15,17-18,22H,6-7,9-10,16H2,1-5H3,(H,41,42)
InChIKeyVLRGVDXHDUXTGL-UHFFFAOYSA-N
XLogP7.89
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The IUPAC name of 5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (CID 25154385) is 5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The canonical SMILES for 5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is Cc1ccc(OCc2cnc(Oc3cc(C(=O)O)c(N(C(=O)C4CCC(C)CC4)C(C)C)cc3F)c(C(F)(F)F)c2)c(C)n1.
What is the InChIKey of 5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The InChIKey is VLRGVDXHDUXTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F4N3O5/c1-17(2)39(30(40)22-9-6-18(3)7-10-22)26-14-25(33)28(13-23(26)31(41)42)44-29-24(32(34,35)36)12-21(15-37-29)16-43-27-11-8-19(4)38-20(27)5/h8,11-15,17-18,22H,6-7,9-10,16H2,1-5H3,(H,41,42).
What are the key properties of 5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid has a molecular weight of 617.64 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 25154385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).