[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

C18H23FN4O2 — CID 95779623

IUPAC[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESCC(C)OCc1cc(C(=O)N2CCC[C@@H](n3cncn3)C2)ccc1F
InChIInChI=1S/C18H23FN4O2/c1-13(2)25-10-15-8-14(5-6-17(15)19)18(24)22-7-3-4-16(9-22)23-12-20-11-21-23/h5-6,8,11-13,16H,3-4,7,9-10H2,1-2H3/t16-/m1/s1
InChIKeyUDPGKAQLRVJKBX-MRXNPFEDSA-N
MW346.41 g/mol
LogP2.82
Rot. Bonds5

About [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (PubChem CID 95779623) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
PubChem CID95779623
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESCC(C)OCc1cc(C(=O)N2CCC[C@@H](n3cncn3)C2)ccc1F
InChIInChI=1S/C18H23FN4O2/c1-13(2)25-10-15-8-14(5-6-17(15)19)18(24)22-7-3-4-16(9-22)23-12-20-11-21-23/h5-6,8,11-13,16H,3-4,7,9-10H2,1-2H3/t16-/m1/s1
InChIKeyUDPGKAQLRVJKBX-MRXNPFEDSA-N
XLogP2.82
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (CID 95779623) is [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is CC(C)OCc1cc(C(=O)N2CCC[C@@H](n3cncn3)C2)ccc1F.
What is the InChIKey of [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is UDPGKAQLRVJKBX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-13(2)25-10-15-8-14(5-6-17(15)19)18(24)22-7-3-4-16(9-22)23-12-20-11-21-23/h5-6,8,11-13,16H,3-4,7,9-10H2,1-2H3/t16-/m1/s1.
What are the key properties of [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 346.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95779623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).