1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone

C21H20F2N4O2 — CID 68687172

IUPAC1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cc(F)cc(F)c2)n[nH]1
InChIInChI=1S/C21H20F2N4O2/c22-15-10-14(11-16(23)12-15)20-24-21(26-25-20)18-8-4-5-9-27(18)19(28)13-29-17-6-2-1-3-7-17/h1-3,6-7,10-12,18H,4-5,8-9,13H2,(H,24,25,26)/t18-/m1/s1
InChIKeyYSCQVRXDSKTWIF-GOSISDBHSA-N
MW398.41 g/mol
LogP3.88
Rot. Bonds5

About 1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone

1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 68687172) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID68687172
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cc(F)cc(F)c2)n[nH]1
InChIInChI=1S/C21H20F2N4O2/c22-15-10-14(11-16(23)12-15)20-24-21(26-25-20)18-8-4-5-9-27(18)19(28)13-29-17-6-2-1-3-7-17/h1-3,6-7,10-12,18H,4-5,8-9,13H2,(H,24,25,26)/t18-/m1/s1
InChIKeyYSCQVRXDSKTWIF-GOSISDBHSA-N
XLogP3.88
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone 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

1-[(2R)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689661
1-[(2R)-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68688978
2-phenoxy-1-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 68687362
1-[(2R)-2-[3-(2,3-dihydro-1H-indol-6-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 69263763
N-[4-fluoro-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 68687472
N-[[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methyl]acetamide
CID 118738128
2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone
CID 68686161
1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine
CID 69029166
1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone
CID 68689004
N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide
CID 68686453
4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid
CID 68689267
3-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]benzamide
CID 86945296

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (CID 68687172) is 1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cc(F)cc(F)c2)n[nH]1.
What is the InChIKey of 1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is YSCQVRXDSKTWIF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-15-10-14(11-16(23)12-15)20-24-21(26-25-20)18-8-4-5-9-27(18)19(28)13-29-17-6-2-1-3-7-17/h1-3,6-7,10-12,18H,4-5,8-9,13H2,(H,24,25,26)/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 398.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 68687172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).