4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C28H32F4N2O5 — CID 58115602

IUPAC4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(Oc3ncccc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C28H32F4N2O5/c1-16-5-7-17(8-6-16)26(35)34(18-9-11-19(38-2)12-10-18)23-15-22(29)24(14-20(23)27(36)37)39-25-21(28(30,31)32)4-3-13-33-25/h3-4,13-19H,5-12H2,1-2H3,(H,36,37)
InChIKeyQATUYMXJYFFOJP-UHFFFAOYSA-N
MW552.57 g/mol
LogP6.85
Rot. Bonds7

About 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115602) has the molecular formula C28H32F4N2O5 and a molecular weight of 552.57 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115602
Molecular FormulaC28H32F4N2O5
Molecular Weight552.57 g/mol
Exact Mass552.22
IUPAC Name4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(Oc3ncccc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C28H32F4N2O5/c1-16-5-7-17(8-6-16)26(35)34(18-9-11-19(38-2)12-10-18)23-15-22(29)24(14-20(23)27(36)37)39-25-21(28(30,31)32)4-3-13-33-25/h3-4,13-19H,5-12H2,1-2H3,(H,36,37)
InChIKeyQATUYMXJYFFOJP-UHFFFAOYSA-N
XLogP6.85
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115602) is 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(Oc3ncccc3C(F)(F)F)cc2C(=O)O)CC1.
What is the InChIKey of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is QATUYMXJYFFOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N2O5/c1-16-5-7-17(8-6-16)26(35)34(18-9-11-19(38-2)12-10-18)23-15-22(29)24(14-20(23)27(36)37)39-25-21(28(30,31)32)4-3-13-33-25/h3-4,13-19H,5-12H2,1-2H3,(H,36,37).
What are the key properties of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 552.57 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).