ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate

C22H26F3NO3 — CID 67483583

IUPACethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO3/c1-6-29-21(28)18-17(14-7-9-15(10-8-14)22(23,24)25)16(11-27)19(12(2)3)26-20(18)13(4)5/h7-10,12-13,27H,6,11H2,1-5H3
InChIKeyPMRBSXZDTBESCZ-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.68
Rot. Bonds6

About ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate

ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate (PubChem CID 67483583) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
PubChem CID67483583
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Nameethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO3/c1-6-29-21(28)18-17(14-7-9-15(10-8-14)22(23,24)25)16(11-27)19(12(2)3)26-20(18)13(4)5/h7-10,12-13,27H,6,11H2,1-5H3
InChIKeyPMRBSXZDTBESCZ-UHFFFAOYSA-N
XLogP5.68
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate (CID 67483583) is ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate is CCOC(=O)c1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The InChIKey is PMRBSXZDTBESCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3/c1-6-29-21(28)18-17(14-7-9-15(10-8-14)22(23,24)25)16(11-27)19(12(2)3)26-20(18)13(4)5/h7-10,12-13,27H,6,11H2,1-5H3.
What are the key properties of ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 67483583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).