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

C23H21F3N4O3 — CID 137351499

IUPAC[6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone
SMILESO=C(N1CCC=CC1COCc1ccccc1)n1cc(-c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)33-20-11-9-18(10-12-20)21-14-30(28-27-21)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
InChIKeySEFWUNUYZILHQY-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.66
Rot. Bonds6

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

[6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone (PubChem CID 137351499) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is [6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone.

Molecular Properties

Compound Name[6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone
PubChem CID137351499
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name[6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone
SMILESO=C(N1CCC=CC1COCc1ccccc1)n1cc(-c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)33-20-11-9-18(10-12-20)21-14-30(28-27-21)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
InChIKeySEFWUNUYZILHQY-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone?
The IUPAC name of [6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone (CID 137351499) is [6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone.
What is the SMILES notation for [6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone?
The canonical SMILES for [6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone is O=C(N1CCC=CC1COCc1ccccc1)n1cc(-c2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of [6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone?
The InChIKey is SEFWUNUYZILHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)33-20-11-9-18(10-12-20)21-14-30(28-27-21)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.
What are the key properties of [6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone?
[6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-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 [6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone is sourced from PubChem (CID 137351499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).