3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide

C24H33F3N4O2 — CID 123944231

IUPAC3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide
SMILESCCc1c(CC(C)C(C)C2COC(c3cc(F)c(F)cc3F)C(N)C2)cnn1CCC(N)=O
InChIInChI=1S/C24H33F3N4O2/c1-4-22-15(11-30-31(22)6-5-23(29)32)7-13(2)14(3)16-8-21(28)24(33-12-16)17-9-19(26)20(27)10-18(17)25/h9-11,13-14,16,21,24H,4-8,12,28H2,1-3H3,(H2,29,32)
InChIKeyGSULKYXBFGKHTQ-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.66
Rot. Bonds9

About 3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide

3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide (PubChem CID 123944231) has the molecular formula C24H33F3N4O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide
PubChem CID123944231
Molecular FormulaC24H33F3N4O2
Molecular Weight466.55 g/mol
Exact Mass466.26
IUPAC Name3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide
SMILESCCc1c(CC(C)C(C)C2COC(c3cc(F)c(F)cc3F)C(N)C2)cnn1CCC(N)=O
InChIInChI=1S/C24H33F3N4O2/c1-4-22-15(11-30-31(22)6-5-23(29)32)7-13(2)14(3)16-8-21(28)24(33-12-16)17-9-19(26)20(27)10-18(17)25/h9-11,13-14,16,21,24H,4-8,12,28H2,1-3H3,(H2,29,32)
InChIKeyGSULKYXBFGKHTQ-UHFFFAOYSA-N
XLogP3.66
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide?
The IUPAC name of 3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide (CID 123944231) is 3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide.
What is the SMILES notation for 3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide?
The canonical SMILES for 3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide is CCc1c(CC(C)C(C)C2COC(c3cc(F)c(F)cc3F)C(N)C2)cnn1CCC(N)=O.
What is the InChIKey of 3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide?
The InChIKey is GSULKYXBFGKHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O2/c1-4-22-15(11-30-31(22)6-5-23(29)32)7-13(2)14(3)16-8-21(28)24(33-12-16)17-9-19(26)20(27)10-18(17)25/h9-11,13-14,16,21,24H,4-8,12,28H2,1-3H3,(H2,29,32).
What are the key properties of 3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide?
3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide has a molecular weight of 466.55 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-2-methylbutyl]-5-ethylpyrazol-1-yl]propanamide is sourced from PubChem (CID 123944231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).