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

C46H50F6N2O4 — CID 87418481

IUPAC4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate
SMILESCC(C)(C)CCC(O)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.C19H22F3NO/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;1-18(2,3)11-10-17(24)14-6-9-16(23-12-14)13-4-7-15(8-5-13)19(20,21)22/h5-14,17,24H,15-16H2,1-4H3;4-9,12,17,24H,10-11H2,1-3H3
InChIKeyZTFPCLDKUOOWED-UHFFFAOYSA-N
MW808.90 g/mol
LogP13.13
Rot. Bonds11

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

4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate (PubChem CID 87418481) has the molecular formula C46H50F6N2O4 and a molecular weight of 808.90 g/mol. Its IUPAC name is 4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate.

Molecular Properties

Compound Name4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate
PubChem CID87418481
Molecular FormulaC46H50F6N2O4
Molecular Weight808.90 g/mol
Exact Mass808.37
IUPAC Name4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate
SMILESCC(C)(C)CCC(O)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.C19H22F3NO/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;1-18(2,3)11-10-17(24)14-6-9-16(23-12-14)13-4-7-15(8-5-13)19(20,21)22/h5-14,17,24H,15-16H2,1-4H3;4-9,12,17,24H,10-11H2,1-3H3
InChIKeyZTFPCLDKUOOWED-UHFFFAOYSA-N
XLogP13.13
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.90
LogP ≤ 513.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;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-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate?
The IUPAC name of 4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate (CID 87418481) is 4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate.
What is the SMILES notation for 4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate?
The canonical SMILES for 4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate is CC(C)(C)CCC(O)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-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate?
The InChIKey is ZTFPCLDKUOOWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3.C19H22F3NO/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;1-18(2,3)11-10-17(24)14-6-9-16(23-12-14)13-4-7-15(8-5-13)19(20,21)22/h5-14,17,24H,15-16H2,1-4H3;4-9,12,17,24H,10-11H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate?
4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate has a molecular weight of 808.90 g/mol, XLogP of 13.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate is sourced from PubChem (CID 87418481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).