3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid

C30H37F3N2O8 — CID 58115712

IUPAC3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CCC(=O)O)cc2C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C30H37F3N2O8/c1-18-5-8-20(9-6-18)28(38)35(21(16-40-2)17-41-3)25-11-10-22(14-23(25)29(39)42-4)43-27-24(30(31,32)33)13-19(15-34-27)7-12-26(36)37/h10-11,13-15,18,20-21H,5-9,12,16-17H2,1-4H3,(H,36,37)
InChIKeyOJAIYHMKWUAUAK-UHFFFAOYSA-N
MW610.63 g/mol
LogP5.52
Rot. Bonds13

About 3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid

3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid (PubChem CID 58115712) has the molecular formula C30H37F3N2O8 and a molecular weight of 610.63 g/mol. Its IUPAC name is 3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid
PubChem CID58115712
Molecular FormulaC30H37F3N2O8
Molecular Weight610.63 g/mol
Exact Mass610.25
IUPAC Name3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CCC(=O)O)cc2C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C30H37F3N2O8/c1-18-5-8-20(9-6-18)28(38)35(21(16-40-2)17-41-3)25-11-10-22(14-23(25)29(39)42-4)43-27-24(30(31,32)33)13-19(15-34-27)7-12-26(36)37/h10-11,13-15,18,20-21H,5-9,12,16-17H2,1-4H3,(H,36,37)
InChIKeyOJAIYHMKWUAUAK-UHFFFAOYSA-N
XLogP5.52
TPSA124.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid (CID 58115712) is 3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid is COCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CCC(=O)O)cc2C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of 3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The InChIKey is OJAIYHMKWUAUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O8/c1-18-5-8-20(9-6-18)28(38)35(21(16-40-2)17-41-3)25-11-10-22(14-23(25)29(39)42-4)43-27-24(30(31,32)33)13-19(15-34-27)7-12-26(36)37/h10-11,13-15,18,20-21H,5-9,12,16-17H2,1-4H3,(H,36,37).
What are the key properties of 3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid?
3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid has a molecular weight of 610.63 g/mol, XLogP of 5.52, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 58115712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).