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

C34H38F3N3O5 — CID 58115883

IUPAC2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(Cc4ccccn4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C34H38F3N3O5/c1-21-6-8-23(9-7-21)32(41)40(25-10-12-26(44-2)13-11-25)30-15-14-27(19-28(30)33(42)43)45-31-29(34(35,36)37)18-22(20-39-31)17-24-5-3-4-16-38-24/h3-5,14-16,18-21,23,25-26H,6-13,17H2,1-2H3,(H,42,43)
InChIKeyYKFIGGQCALETEV-UHFFFAOYSA-N
MW625.69 g/mol
LogP7.69
Rot. Bonds9

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

2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115883) has the molecular formula C34H38F3N3O5 and a molecular weight of 625.69 g/mol. Its IUPAC name is 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115883
Molecular FormulaC34H38F3N3O5
Molecular Weight625.69 g/mol
Exact Mass625.28
IUPAC Name2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(Cc4ccccn4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C34H38F3N3O5/c1-21-6-8-23(9-7-21)32(41)40(25-10-12-26(44-2)13-11-25)30-15-14-27(19-28(30)33(42)43)45-31-29(34(35,36)37)18-22(20-39-31)17-24-5-3-4-16-38-24/h3-5,14-16,18-21,23,25-26H,6-13,17H2,1-2H3,(H,42,43)
InChIKeyYKFIGGQCALETEV-UHFFFAOYSA-N
XLogP7.69
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.69
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115883) is 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(Cc4ccccn4)cc3C(F)(F)F)cc2C(=O)O)CC1.
What is the InChIKey of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is YKFIGGQCALETEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N3O5/c1-21-6-8-23(9-7-21)32(41)40(25-10-12-26(44-2)13-11-25)30-15-14-27(19-28(30)33(42)43)45-31-29(34(35,36)37)18-22(20-39-31)17-24-5-3-4-16-38-24/h3-5,14-16,18-21,23,25-26H,6-13,17H2,1-2H3,(H,42,43).
What are the key properties of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 625.69 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).