bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate

C83H85F12IN8O12 — CID 157330561

IUPACbis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(-c4ccccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(-c4ccccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(I)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/2C29H29F4N3O4.C25H27F4IN2O4/c2*1-16(2)36(27(37)18-9-7-17(3)8-10-18)24-14-22(30)25(13-20(24)28(38)39)40-26-21(29(31,32)33)12-19(15-35-26)23-6-4-5-11-34-23;1-13(2)32(23(33)15-7-5-14(3)6-8-15)20-11-19(26)21(10-17(20)24(34)35-4)36-22-18(25(27,28)29)9-16(30)12-31-22/h2*4-6,11-18H,7-10H2,1-3H3,(H,38,39);9-15H,5-8H2,1-4H3
InChIKeyBFFUDJZIZAVWNP-UHFFFAOYSA-N
MW1741.52 g/mol
LogP21.71
Rot. Bonds20

About bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate

bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate (PubChem CID 157330561) has the molecular formula C83H85F12IN8O12 and a molecular weight of 1741.52 g/mol. Its IUPAC name is bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate.

Molecular Properties

Compound Namebis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
PubChem CID157330561
Molecular FormulaC83H85F12IN8O12
Molecular Weight1741.52 g/mol
Exact Mass1740.51
IUPAC Namebis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(-c4ccccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(-c4ccccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(I)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/2C29H29F4N3O4.C25H27F4IN2O4/c2*1-16(2)36(27(37)18-9-7-17(3)8-10-18)24-14-22(30)25(13-20(24)28(38)39)40-26-21(29(31,32)33)12-19(15-35-26)23-6-4-5-11-34-23;1-13(2)32(23(33)15-7-5-14(3)6-8-15)20-11-19(26)21(10-17(20)24(34)35-4)36-22-18(25(27,28)29)9-16(30)12-31-22/h2*4-6,11-18H,7-10H2,1-3H3,(H,38,39);9-15H,5-8H2,1-4H3
InChIKeyBFFUDJZIZAVWNP-UHFFFAOYSA-N
XLogP21.71
TPSA253.97 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001741.52
LogP ≤ 521.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

2-[(4-Methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(2-methylquinolin-4-yl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 76321725
5-[[5-Iodo-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24863142
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[6-(4-pyridyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772611
5-[[5-[(2,6-Dimethyl-3-pyridyl)oxymethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772677
5-[[5-(Indol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772691
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholinomethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24863224
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(4-oxo-1-pyridyl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772659
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-3-pyridyl)oxymethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772666
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(phenoxymethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772702
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(2-oxo-1-pyridyl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772709
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(4-methoxyphenoxy)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772717
5-[[5-(Dimethylaminomethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772743

Frequently Asked Questions

What is the IUPAC name of bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The IUPAC name of bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate (CID 157330561) is bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate.
What is the SMILES notation for bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The canonical SMILES for bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(-c4ccccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(-c4ccccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(I)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
The InChIKey is BFFUDJZIZAVWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H29F4N3O4.C25H27F4IN2O4/c2*1-16(2)36(27(37)18-9-7-17(3)8-10-18)24-14-22(30)25(13-20(24)28(38)39)40-26-21(29(31,32)33)12-19(15-35-26)23-6-4-5-11-34-23;1-13(2)32(23(33)15-7-5-14(3)6-8-15)20-11-19(26)21(10-17(20)24(34)35-4)36-22-18(25(27,28)29)9-16(30)12-31-22/h2*4-6,11-18H,7-10H2,1-3H3,(H,38,39);9-15H,5-8H2,1-4H3.
What are the key properties of bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate?
bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate has a molecular weight of 1741.52 g/mol, XLogP of 21.71, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate is sourced from PubChem (CID 157330561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).