4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate

C53H54F6N2O6 — CID 87418482

IUPAC4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate
SMILESCC(C)(C)CCC(Oc1ccc(C(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.COC(=O)c1ccc(OC(CCC(C)(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C27H28F3NO3.C26H26F3NO3/c1-26(2,3)16-15-24(34-22-12-7-19(8-13-22)25(32)33-4)20-9-14-23(31-17-20)18-5-10-21(11-6-18)27(28,29)30;1-25(2,3)15-14-23(33-21-11-6-18(7-12-21)24(31)32)19-8-13-22(30-16-19)17-4-9-20(10-5-17)26(27,28)29/h5-14,17,24H,15-16H2,1-4H3;4-13,16,23H,14-15H2,1-3H3,(H,31,32)
InChIKeyNYTQFIWVWMWTFJ-UHFFFAOYSA-N
MW929.01 g/mol
LogP14.91
Rot. Bonds14

About 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate

4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate (PubChem CID 87418482) has the molecular formula C53H54F6N2O6 and a molecular weight of 929.01 g/mol. Its IUPAC name is 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate.

Molecular Properties

Compound Name4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate
PubChem CID87418482
Molecular FormulaC53H54F6N2O6
Molecular Weight929.01 g/mol
Exact Mass928.39
IUPAC Name4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate
SMILESCC(C)(C)CCC(Oc1ccc(C(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.COC(=O)c1ccc(OC(CCC(C)(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C27H28F3NO3.C26H26F3NO3/c1-26(2,3)16-15-24(34-22-12-7-19(8-13-22)25(32)33-4)20-9-14-23(31-17-20)18-5-10-21(11-6-18)27(28,29)30;1-25(2,3)15-14-23(33-21-11-6-18(7-12-21)24(31)32)19-8-13-22(30-16-19)17-4-9-20(10-5-17)26(27,28)29/h5-14,17,24H,15-16H2,1-4H3;4-13,16,23H,14-15H2,1-3H3,(H,31,32)
InChIKeyNYTQFIWVWMWTFJ-UHFFFAOYSA-N
XLogP14.91
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.01
LogP ≤ 514.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate?
The IUPAC name of 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate (CID 87418482) is 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate.
What is the SMILES notation for 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate?
The canonical SMILES for 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate is CC(C)(C)CCC(Oc1ccc(C(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.COC(=O)c1ccc(OC(CCC(C)(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate?
The InChIKey is NYTQFIWVWMWTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3.C26H26F3NO3/c1-26(2,3)16-15-24(34-22-12-7-19(8-13-22)25(32)33-4)20-9-14-23(31-17-20)18-5-10-21(11-6-18)27(28,29)30;1-25(2,3)15-14-23(33-21-11-6-18(7-12-21)24(31)32)19-8-13-22(30-16-19)17-4-9-20(10-5-17)26(27,28)29/h5-14,17,24H,15-16H2,1-4H3;4-13,16,23H,14-15H2,1-3H3,(H,31,32).
What are the key properties of 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate?
4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate has a molecular weight of 929.01 g/mol, XLogP of 14.91, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate is sourced from PubChem (CID 87418482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).