(4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate

C16H16F3NO5 — CID 167819961

IUPAC(4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate
SMILESCOc1ccncc1COC(=O)CC(O)(c1ccc(C)o1)C(F)(F)F
InChIInChI=1S/C16H16F3NO5/c1-10-3-4-13(25-10)15(22,16(17,18)19)7-14(21)24-9-11-8-20-6-5-12(11)23-2/h3-6,8,22H,7,9H2,1-2H3
InChIKeyIRXARBMCUHWDEX-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.88
Rot. Bonds6

About (4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate

(4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate (PubChem CID 167819961) has the molecular formula C16H16F3NO5 and a molecular weight of 359.30 g/mol. Its IUPAC name is (4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate.

Molecular Properties

Compound Name(4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate
PubChem CID167819961
Molecular FormulaC16H16F3NO5
Molecular Weight359.30 g/mol
Exact Mass359.10
IUPAC Name(4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate
SMILESCOc1ccncc1COC(=O)CC(O)(c1ccc(C)o1)C(F)(F)F
InChIInChI=1S/C16H16F3NO5/c1-10-3-4-13(25-10)15(22,16(17,18)19)7-14(21)24-9-11-8-20-6-5-12(11)23-2/h3-6,8,22H,7,9H2,1-2H3
InChIKeyIRXARBMCUHWDEX-UHFFFAOYSA-N
XLogP2.88
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate
CID 95633577
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
CID 2054816
4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-pentan-3-ylbutanamide
CID 110883212
4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 110883200
4,4,4-trifluoro-N-(4-fluorophenyl)-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
CID 110883224
4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
CID 110883209
methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate
CID 146148706
3-(iodomethyl)-4-methoxypyridine
CID 130559780
1-[(2-methoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468456
(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide
CID 97108887
N-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
CID 110884423
1-(1H-pyrazol-4-yl)-3-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea
CID 94050588

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate?
The IUPAC name of (4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate (CID 167819961) is (4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate.
What is the SMILES notation for (4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate?
The canonical SMILES for (4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate is COc1ccncc1COC(=O)CC(O)(c1ccc(C)o1)C(F)(F)F.
What is the InChIKey of (4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate?
The InChIKey is IRXARBMCUHWDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO5/c1-10-3-4-13(25-10)15(22,16(17,18)19)7-14(21)24-9-11-8-20-6-5-12(11)23-2/h3-6,8,22H,7,9H2,1-2H3.
What are the key properties of (4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate?
(4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate has a molecular weight of 359.30 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-pyridinyl)methyl 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate is sourced from PubChem (CID 167819961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).