2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C28H34F3N5O2 — CID 90370622

IUPAC2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(C(F)(F)F)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H34F3N5O2/c1-19(2)32-25(37)18-36-27(22-5-4-6-24(17-22)38-3)33-26(34-36)21-9-7-20(8-10-21)11-14-35-15-12-23(13-16-35)28(29,30)31/h4-10,17,19,23H,11-16,18H2,1-3H3,(H,32,37)
InChIKeyTUICAKKQMNXGDF-UHFFFAOYSA-N
MW529.61 g/mol
LogP4.96
Rot. Bonds9

About 2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 90370622) has the molecular formula C28H34F3N5O2 and a molecular weight of 529.61 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID90370622
Molecular FormulaC28H34F3N5O2
Molecular Weight529.61 g/mol
Exact Mass529.27
IUPAC Name2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(C(F)(F)F)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H34F3N5O2/c1-19(2)32-25(37)18-36-27(22-5-4-6-24(17-22)38-3)33-26(34-36)21-9-7-20(8-10-21)11-14-35-15-12-23(13-16-35)28(29,30)31/h4-10,17,19,23H,11-16,18H2,1-3H3,(H,32,37)
InChIKeyTUICAKKQMNXGDF-UHFFFAOYSA-N
XLogP4.96
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 90370622) is 2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCC(C(F)(F)F)CC4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is TUICAKKQMNXGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O2/c1-19(2)32-25(37)18-36-27(22-5-4-6-24(17-22)38-3)33-26(34-36)21-9-7-20(8-10-21)11-14-35-15-12-23(13-16-35)28(29,30)31/h4-10,17,19,23H,11-16,18H2,1-3H3,(H,32,37).
What are the key properties of 2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 529.61 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 90370622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).