[3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate

C18H17F4N3O3 — CID 151969678

IUPAC[3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate
SMILESCC(C)(OC(N)=O)C(Cc1ccc(C(F)(F)F)nc1)c1ccc(C=O)c(F)n1
InChIInChI=1S/C18H17F4N3O3/c1-17(2,28-16(23)27)12(13-5-4-11(9-26)15(19)25-13)7-10-3-6-14(24-8-10)18(20,21)22/h3-6,8-9,12H,7H2,1-2H3,(H2,23,27)
InChIKeyUAKBGVWUMXEUIH-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.65
Rot. Bonds6

About [3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate

[3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate (PubChem CID 151969678) has the molecular formula C18H17F4N3O3 and a molecular weight of 399.34 g/mol. Its IUPAC name is [3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate.

Molecular Properties

Compound Name[3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate
PubChem CID151969678
Molecular FormulaC18H17F4N3O3
Molecular Weight399.34 g/mol
Exact Mass399.12
IUPAC Name[3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate
SMILESCC(C)(OC(N)=O)C(Cc1ccc(C(F)(F)F)nc1)c1ccc(C=O)c(F)n1
InChIInChI=1S/C18H17F4N3O3/c1-17(2,28-16(23)27)12(13-5-4-11(9-26)15(19)25-13)7-10-3-6-14(24-8-10)18(20,21)22/h3-6,8-9,12H,7H2,1-2H3,(H2,23,27)
InChIKeyUAKBGVWUMXEUIH-UHFFFAOYSA-N
XLogP3.65
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate?
The IUPAC name of [3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate (CID 151969678) is [3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate.
What is the SMILES notation for [3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate?
The canonical SMILES for [3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate is CC(C)(OC(N)=O)C(Cc1ccc(C(F)(F)F)nc1)c1ccc(C=O)c(F)n1.
What is the InChIKey of [3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate?
The InChIKey is UAKBGVWUMXEUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O3/c1-17(2,28-16(23)27)12(13-5-4-11(9-26)15(19)25-13)7-10-3-6-14(24-8-10)18(20,21)22/h3-6,8-9,12H,7H2,1-2H3,(H2,23,27).
What are the key properties of [3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate?
[3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate has a molecular weight of 399.34 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-fluoro-5-formyl-2-pyridinyl)-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] carbamate is sourced from PubChem (CID 151969678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).