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

C28H37N5O3 — CID 90370420

IUPAC2-[3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(C)(O)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H37N5O3/c1-20(2)29-25(34)19-33-27(23-6-5-7-24(18-23)36-4)30-26(31-33)22-10-8-21(9-11-22)12-15-32-16-13-28(3,35)14-17-32/h5-11,18,20,35H,12-17,19H2,1-4H3,(H,29,34)
InChIKeyGPRBCSOITRZLAT-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.53
Rot. Bonds9

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

2-[3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 90370420) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[3-[4-[2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID90370420
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name2-[3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(C)(O)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H37N5O3/c1-20(2)29-25(34)19-33-27(23-6-5-7-24(18-23)36-4)30-26(31-33)22-10-8-21(9-11-22)12-15-32-16-13-28(3,35)14-17-32/h5-11,18,20,35H,12-17,19H2,1-4H3,(H,29,34)
InChIKeyGPRBCSOITRZLAT-UHFFFAOYSA-N
XLogP3.53
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 90370420) is 2-[3-[4-[2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCC(C)(O)CC4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is GPRBCSOITRZLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-20(2)29-25(34)19-33-27(23-6-5-7-24(18-23)36-4)30-26(31-33)22-10-8-21(9-11-22)12-15-32-16-13-28(3,35)14-17-32/h5-11,18,20,35H,12-17,19H2,1-4H3,(H,29,34).
What are the key properties of 2-[3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 491.64 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 90370420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).