1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one

C17H21FN4O2 — CID 96579568

IUPAC1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(CCn1cnnc1)N1CCC[C@@H](COc2ccc(F)cc2)C1
InChIInChI=1S/C17H21FN4O2/c18-15-3-5-16(6-4-15)24-11-14-2-1-8-22(10-14)17(23)7-9-21-12-19-20-13-21/h3-6,12-14H,1-2,7-11H2/t14-/m1/s1
InChIKeySSWMPCYJCOOFCG-CQSZACIVSA-N
MW332.38 g/mol
LogP2.12
Rot. Bonds6

About 1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one

1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (PubChem CID 96579568) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
PubChem CID96579568
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(CCn1cnnc1)N1CCC[C@@H](COc2ccc(F)cc2)C1
InChIInChI=1S/C17H21FN4O2/c18-15-3-5-16(6-4-15)24-11-14-2-1-8-22(10-14)17(23)7-9-21-12-19-20-13-21/h3-6,12-14H,1-2,7-11H2/t14-/m1/s1
InChIKeySSWMPCYJCOOFCG-CQSZACIVSA-N
XLogP2.12
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one with MolForge

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Related Compounds

1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70760398
1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 70707433
1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 126454145
3-[3-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 70770751
N-[4-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutyl]acetamide
CID 70767223
1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 95861803
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 70719519
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 70753428
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70772405
2-(5-aminotetrazol-1-yl)-1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 91842144
3-[(4-fluorophenoxy)methyl]-N-(2-imidazol-1-ylethyl)piperidine-1-carboxamide
CID 119071193
1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 92555581

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (CID 96579568) is 1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is O=C(CCn1cnnc1)N1CCC[C@@H](COc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The InChIKey is SSWMPCYJCOOFCG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21FN4O2/c18-15-3-5-16(6-4-15)24-11-14-2-1-8-22(10-14)17(23)7-9-21-12-19-20-13-21/h3-6,12-14H,1-2,7-11H2/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 332.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 96579568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).