5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid

C32H37F4N5O6 — CID 58115828

IUPAC5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(Cn3ncc(C4CC4)n3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C32H37F4N5O6/c1-18-4-6-21(7-5-18)30(42)41(22(16-45-2)17-46-3)27-12-25(33)28(11-23(27)31(43)44)47-29-24(32(34,35)36)10-19(13-37-29)15-40-38-14-26(39-40)20-8-9-20/h10-14,18,20-22H,4-9,15-17H2,1-3H3,(H,43,44)
InChIKeyOSAYMZCOVDTXPJ-UHFFFAOYSA-N
MW663.67 g/mol
LogP6.07
Rot. Bonds13

About 5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid

5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid (PubChem CID 58115828) has the molecular formula C32H37F4N5O6 and a molecular weight of 663.67 g/mol. Its IUPAC name is 5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid
PubChem CID58115828
Molecular FormulaC32H37F4N5O6
Molecular Weight663.67 g/mol
Exact Mass663.27
IUPAC Name5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(Cn3ncc(C4CC4)n3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C32H37F4N5O6/c1-18-4-6-21(7-5-18)30(42)41(22(16-45-2)17-46-3)27-12-25(33)28(11-23(27)31(43)44)47-29-24(32(34,35)36)10-19(13-37-29)15-40-38-14-26(39-40)20-8-9-20/h10-14,18,20-22H,4-9,15-17H2,1-3H3,(H,43,44)
InChIKeyOSAYMZCOVDTXPJ-UHFFFAOYSA-N
XLogP6.07
TPSA128.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.67
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid?
The IUPAC name of 5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid (CID 58115828) is 5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid is COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(Cn3ncc(C4CC4)n3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid?
The InChIKey is OSAYMZCOVDTXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F4N5O6/c1-18-4-6-21(7-5-18)30(42)41(22(16-45-2)17-46-3)27-12-25(33)28(11-23(27)31(43)44)47-29-24(32(34,35)36)10-19(13-37-29)15-40-38-14-26(39-40)20-8-9-20/h10-14,18,20-22H,4-9,15-17H2,1-3H3,(H,43,44).
What are the key properties of 5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid?
5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid has a molecular weight of 663.67 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(4-cyclopropyltriazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 58115828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).