2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid

C29H38F4N4O6 — CID 58115653

IUPAC2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid
SMILESCCCN(C)c1ncc(C(F)(F)F)c(Oc2cc(C(=O)O)c(N(C(=O)C3CCC(C)CC3)C(COC)COC)cc2F)n1
InChIInChI=1S/C29H38F4N4O6/c1-6-11-36(3)28-34-14-21(29(31,32)33)25(35-28)43-24-12-20(27(39)40)23(13-22(24)30)37(19(15-41-4)16-42-5)26(38)18-9-7-17(2)8-10-18/h12-14,17-19H,6-11,15-16H2,1-5H3,(H,39,40)
InChIKeyZDQNOFXZFCUMSL-UHFFFAOYSA-N
MW614.64 g/mol
LogP5.79
Rot. Bonds13

About 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid (PubChem CID 58115653) has the molecular formula C29H38F4N4O6 and a molecular weight of 614.64 g/mol. Its IUPAC name is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid
PubChem CID58115653
Molecular FormulaC29H38F4N4O6
Molecular Weight614.64 g/mol
Exact Mass614.27
IUPAC Name2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid
SMILESCCCN(C)c1ncc(C(F)(F)F)c(Oc2cc(C(=O)O)c(N(C(=O)C3CCC(C)CC3)C(COC)COC)cc2F)n1
InChIInChI=1S/C29H38F4N4O6/c1-6-11-36(3)28-34-14-21(29(31,32)33)25(35-28)43-24-12-20(27(39)40)23(13-22(24)30)37(19(15-41-4)16-42-5)26(38)18-9-7-17(2)8-10-18/h12-14,17-19H,6-11,15-16H2,1-5H3,(H,39,40)
InChIKeyZDQNOFXZFCUMSL-UHFFFAOYSA-N
XLogP5.79
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid with MolForge

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Related Compounds

CID 24862978
CID 24862978
CID 49772599
CID 49772599
CID 24863050
CID 24863050
CID 24863054
CID 24863054
CID 49772606
CID 49772606
CID 49772608
CID 49772608
CID 49772745
CID 49772745
CID 24863053
CID 24863053
CID 24863224
CID 24863224
CID 49772659
CID 49772659
CID 49772661
CID 49772661
CID 49772673
CID 49772673

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid?
The IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid (CID 58115653) is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid.
What is the SMILES notation for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid?
The canonical SMILES for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid is CCCN(C)c1ncc(C(F)(F)F)c(Oc2cc(C(=O)O)c(N(C(=O)C3CCC(C)CC3)C(COC)COC)cc2F)n1.
What is the InChIKey of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid?
The InChIKey is ZDQNOFXZFCUMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F4N4O6/c1-6-11-36(3)28-34-14-21(29(31,32)33)25(35-28)43-24-12-20(27(39)40)23(13-22(24)30)37(19(15-41-4)16-42-5)26(38)18-9-7-17(2)8-10-18/h12-14,17-19H,6-11,15-16H2,1-5H3,(H,39,40).
What are the key properties of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid?
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid has a molecular weight of 614.64 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid is sourced from PubChem (CID 58115653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).