2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane

C28H36F4N2O6 — CID 143819410

IUPAC2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane
SMILESCC.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C26H30F4N2O6.C2H6/c1-15-6-8-16(9-7-15)24(33)32(17(13-36-2)14-37-3)21-12-20(27)22(11-18(21)25(34)35)38-23-19(26(28,29)30)5-4-10-31-23;1-2/h4-5,10-12,15-17H,6-9,13-14H2,1-3H3,(H,34,35);1-2H3
InChIKeyUOLARAGGFCNTCM-UHFFFAOYSA-N
MW572.60 g/mol
LogP6.58
Rot. Bonds10

About 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane (PubChem CID 143819410) has the molecular formula C28H36F4N2O6 and a molecular weight of 572.60 g/mol. Its IUPAC name is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane.

Molecular Properties

Compound Name2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane
PubChem CID143819410
Molecular FormulaC28H36F4N2O6
Molecular Weight572.60 g/mol
Exact Mass572.25
IUPAC Name2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane
SMILESCC.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C26H30F4N2O6.C2H6/c1-15-6-8-16(9-7-15)24(33)32(17(13-36-2)14-37-3)21-12-20(27)22(11-18(21)25(34)35)38-23-19(26(28,29)30)5-4-10-31-23;1-2/h4-5,10-12,15-17H,6-9,13-14H2,1-3H3,(H,34,35);1-2H3
InChIKeyUOLARAGGFCNTCM-UHFFFAOYSA-N
XLogP6.58
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.60
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane?
The IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane (CID 143819410) is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane.
What is the SMILES notation for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane?
The canonical SMILES for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane is CC.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane?
The InChIKey is UOLARAGGFCNTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N2O6.C2H6/c1-15-6-8-16(9-7-15)24(33)32(17(13-36-2)14-37-3)21-12-20(27)22(11-18(21)25(34)35)38-23-19(26(28,29)30)5-4-10-31-23;1-2/h4-5,10-12,15-17H,6-9,13-14H2,1-3H3,(H,34,35);1-2H3.
What are the key properties of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane?
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane has a molecular weight of 572.60 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane is sourced from PubChem (CID 143819410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).