benzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol

C27H31F3N2O4 — CID 162732156

IUPACbenzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol
SMILESCCC(C)(C)C(=O)Nc1ccnc(C(F)(F)F)c1.Cc1ccc(O)cc1.O=COCc1ccccc1
InChIInChI=1S/C12H15F3N2O.C8H8O2.C7H8O/c1-4-11(2,3)10(18)17-8-5-6-16-9(7-8)12(13,14)15;9-7-10-6-8-4-2-1-3-5-8;1-6-2-4-7(8)5-3-6/h5-7H,4H2,1-3H3,(H,16,17,18);1-5,7H,6H2;2-5,8H,1H3
InChIKeyVFDVOTDEMYTSSA-UHFFFAOYSA-N
MW504.55 g/mol
LogP6.54
Rot. Bonds6

About benzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol

benzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol (PubChem CID 162732156) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is benzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol.

Molecular Properties

Compound Namebenzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol
PubChem CID162732156
Molecular FormulaC27H31F3N2O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Namebenzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol
SMILESCCC(C)(C)C(=O)Nc1ccnc(C(F)(F)F)c1.Cc1ccc(O)cc1.O=COCc1ccccc1
InChIInChI=1S/C12H15F3N2O.C8H8O2.C7H8O/c1-4-11(2,3)10(18)17-8-5-6-16-9(7-8)12(13,14)15;9-7-10-6-8-4-2-1-3-5-8;1-6-2-4-7(8)5-3-6/h5-7H,4H2,1-3H3,(H,16,17,18);1-5,7H,6H2;2-5,8H,1H3
InChIKeyVFDVOTDEMYTSSA-UHFFFAOYSA-N
XLogP6.54
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol?
The IUPAC name of benzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol (CID 162732156) is benzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol.
What is the SMILES notation for benzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol?
The canonical SMILES for benzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol is CCC(C)(C)C(=O)Nc1ccnc(C(F)(F)F)c1.Cc1ccc(O)cc1.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol?
The InChIKey is VFDVOTDEMYTSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O.C8H8O2.C7H8O/c1-4-11(2,3)10(18)17-8-5-6-16-9(7-8)12(13,14)15;9-7-10-6-8-4-2-1-3-5-8;1-6-2-4-7(8)5-3-6/h5-7H,4H2,1-3H3,(H,16,17,18);1-5,7H,6H2;2-5,8H,1H3.
What are the key properties of benzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol?
benzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol has a molecular weight of 504.55 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide;4-methylphenol is sourced from PubChem (CID 162732156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).