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

C27H33F2N5O2 — CID 71555508

IUPAC2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(F)(F)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C27H33F2N5O2/c1-19(2)30-24(35)18-34-26(22-5-4-6-23(17-22)36-3)31-25(32-34)21-9-7-20(8-10-21)11-14-33-15-12-27(28,29)13-16-33/h4-10,17,19H,11-16,18H2,1-3H3,(H,30,35)
InChIKeyFPLWCJBHPJTLSP-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.42
Rot. Bonds9

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

2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 71555508) has the molecular formula C27H33F2N5O2 and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID71555508
Molecular FormulaC27H33F2N5O2
Molecular Weight497.59 g/mol
Exact Mass497.26
IUPAC Name2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(F)(F)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C27H33F2N5O2/c1-19(2)30-24(35)18-34-26(22-5-4-6-23(17-22)36-3)31-25(32-34)21-9-7-20(8-10-21)11-14-33-15-12-27(28,29)13-16-33/h4-10,17,19H,11-16,18H2,1-3H3,(H,30,35)
InChIKeyFPLWCJBHPJTLSP-UHFFFAOYSA-N
XLogP4.42
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 71555508) is 2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCC(F)(F)CC4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is FPLWCJBHPJTLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O2/c1-19(2)30-24(35)18-34-26(22-5-4-6-23(17-22)36-3)31-25(32-34)21-9-7-20(8-10-21)11-14-33-15-12-27(28,29)13-16-33/h4-10,17,19H,11-16,18H2,1-3H3,(H,30,35).
What are the key properties of 2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 497.59 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71555508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).