[(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone

C23H21F3N4O3 — CID 129201930

IUPAC[(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone
SMILESO=C(N1CCC=C[C@H]1COCc1ccccc1)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)33-20-11-9-18(10-12-20)21-14-27-30(28-21)22(31)29-13-5-4-8-19(29)16-32-15-17-6-2-1-3-7-17/h1-4,6-12,14,19H,5,13,15-16H2/t19-/m0/s1
InChIKeyOFAWPXIDYLZKPR-IBGZPJMESA-N
MW458.44 g/mol
LogP4.66
Rot. Bonds6

About [(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone

[(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone (PubChem CID 129201930) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is [(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone.

Molecular Properties

Compound Name[(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone
PubChem CID129201930
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name[(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone
SMILESO=C(N1CCC=C[C@H]1COCc1ccccc1)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)33-20-11-9-18(10-12-20)21-14-27-30(28-21)22(31)29-13-5-4-8-19(29)16-32-15-17-6-2-1-3-7-17/h1-4,6-12,14,19H,5,13,15-16H2/t19-/m0/s1
InChIKeyOFAWPXIDYLZKPR-IBGZPJMESA-N
XLogP4.66
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-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

Related Compounds

[6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone
CID 137351499
(3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid
CID 137351996
3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane
CID 145323965
[(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone
CID 129201926
N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide
CID 56603841
3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555553
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
(2S)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
CID 155211250
N,N-dibenzyl-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 10238595
3-methyl-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 175098502
[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 71784887
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 129352286

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone?
The IUPAC name of [(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone (CID 129201930) is [(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone.
What is the SMILES notation for [(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone?
The canonical SMILES for [(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone is O=C(N1CCC=C[C@H]1COCc1ccccc1)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of [(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone?
The InChIKey is OFAWPXIDYLZKPR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)33-20-11-9-18(10-12-20)21-14-27-30(28-21)22(31)29-13-5-4-8-19(29)16-32-15-17-6-2-1-3-7-17/h1-4,6-12,14,19H,5,13,15-16H2/t19-/m0/s1.
What are the key properties of [(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone?
[(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone has a molecular weight of 458.44 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone is sourced from PubChem (CID 129201930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).