[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C23H22F3N5O3 — CID 32568987

IUPAC[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOc1cccc(-n2nnc(C(=O)N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)c2C)c1
InChIInChI=1S/C23H22F3N5O3/c1-15-20(27-28-31(15)16-6-5-7-17(14-16)34-2)22(33)30-12-10-29(11-13-30)21(32)18-8-3-4-9-19(18)23(24,25)26/h3-9,14H,10-13H2,1-2H3
InChIKeyJTEFXKCLPRIWFR-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.20
Rot. Bonds4

About [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 32568987) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID32568987
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOc1cccc(-n2nnc(C(=O)N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)c2C)c1
InChIInChI=1S/C23H22F3N5O3/c1-15-20(27-28-31(15)16-6-5-7-17(14-16)34-2)22(33)30-12-10-29(11-13-30)21(32)18-8-3-4-9-19(18)23(24,25)26/h3-9,14H,10-13H2,1-2H3
InChIKeyJTEFXKCLPRIWFR-UHFFFAOYSA-N
XLogP3.20
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone
CID 39888524
(3-methoxyphenyl)-[4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]methanone
CID 55885758
[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 38043269
2-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55669128
N-(3-methoxyphenyl)-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide
CID 55629643
[1-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55955832
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 55719105
(2-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 167898988
(3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 167751344
1-(3-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16648432
[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55857703
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 37278947

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 32568987) is [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is COc1cccc(-n2nnc(C(=O)N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)c2C)c1.
What is the InChIKey of [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is JTEFXKCLPRIWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-15-20(27-28-31(15)16-6-5-7-17(14-16)34-2)22(33)30-12-10-29(11-13-30)21(32)18-8-3-4-9-19(18)23(24,25)26/h3-9,14H,10-13H2,1-2H3.
What are the key properties of [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 473.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 32568987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).