N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane

C22H26F4N2O5 — CID 166159007

IUPACN-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane
SMILESCOc1c(C2COC(C(F)(F)F)C2C)ccc(F)c1C.O=CNc1ccc(C(O)CO)nc1
InChIInChI=1S/C14H16F4O2.C8H10N2O3/c1-7-10(6-20-13(7)14(16,17)18)9-4-5-11(15)8(2)12(9)19-3;11-4-8(13)7-2-1-6(3-9-7)10-5-12/h4-5,7,10,13H,6H2,1-3H3;1-3,5,8,11,13H,4H2,(H,10,12)
InChIKeyBSMLZOFTTRXWNH-UHFFFAOYSA-N
MW474.45 g/mol
LogP3.50
Rot. Bonds6

About N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane

N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane (PubChem CID 166159007) has the molecular formula C22H26F4N2O5 and a molecular weight of 474.45 g/mol. Its IUPAC name is N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane.

Molecular Properties

Compound NameN-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane
PubChem CID166159007
Molecular FormulaC22H26F4N2O5
Molecular Weight474.45 g/mol
Exact Mass474.18
IUPAC NameN-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane
SMILESCOc1c(C2COC(C(F)(F)F)C2C)ccc(F)c1C.O=CNc1ccc(C(O)CO)nc1
InChIInChI=1S/C14H16F4O2.C8H10N2O3/c1-7-10(6-20-13(7)14(16,17)18)9-4-5-11(15)8(2)12(9)19-3;11-4-8(13)7-2-1-6(3-9-7)10-5-12/h4-5,7,10,13H,6H2,1-3H3;1-3,5,8,11,13H,4H2,(H,10,12)
InChIKeyBSMLZOFTTRXWNH-UHFFFAOYSA-N
XLogP3.50
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane?
The IUPAC name of N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane (CID 166159007) is N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane.
What is the SMILES notation for N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane?
The canonical SMILES for N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane is COc1c(C2COC(C(F)(F)F)C2C)ccc(F)c1C.O=CNc1ccc(C(O)CO)nc1.
What is the InChIKey of N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane?
The InChIKey is BSMLZOFTTRXWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O2.C8H10N2O3/c1-7-10(6-20-13(7)14(16,17)18)9-4-5-11(15)8(2)12(9)19-3;11-4-8(13)7-2-1-6(3-9-7)10-5-12/h4-5,7,10,13H,6H2,1-3H3;1-3,5,8,11,13H,4H2,(H,10,12).
What are the key properties of N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane?
N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane has a molecular weight of 474.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane is sourced from PubChem (CID 166159007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).