2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide

C28H33N5O3 — CID 175864370

IUPAC2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide
SMILESCCOc1n[nH]c(-c2cc(C(=O)N3CCC(c4ccccc4C(N)=O)CC3)c(CC)cc2C2CC2)n1
InChIInChI=1S/C28H33N5O3/c1-3-17-15-22(18-9-10-18)24(26-30-28(32-31-26)36-4-2)16-23(17)27(35)33-13-11-19(12-14-33)20-7-5-6-8-21(20)25(29)34/h5-8,15-16,18-19H,3-4,9-14H2,1-2H3,(H2,29,34)(H,30,31,32)
InChIKeyUJECZNZGAXZDMO-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.43
Rot. Bonds8

About 2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide

2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide (PubChem CID 175864370) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide
PubChem CID175864370
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide
SMILESCCOc1n[nH]c(-c2cc(C(=O)N3CCC(c4ccccc4C(N)=O)CC3)c(CC)cc2C2CC2)n1
InChIInChI=1S/C28H33N5O3/c1-3-17-15-22(18-9-10-18)24(26-30-28(32-31-26)36-4-2)16-23(17)27(35)33-13-11-19(12-14-33)20-7-5-6-8-21(20)25(29)34/h5-8,15-16,18-19H,3-4,9-14H2,1-2H3,(H2,29,34)(H,30,31,32)
InChIKeyUJECZNZGAXZDMO-UHFFFAOYSA-N
XLogP4.43
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide?
The IUPAC name of 2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide (CID 175864370) is 2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide?
The canonical SMILES for 2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide is CCOc1n[nH]c(-c2cc(C(=O)N3CCC(c4ccccc4C(N)=O)CC3)c(CC)cc2C2CC2)n1.
What is the InChIKey of 2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide?
The InChIKey is UJECZNZGAXZDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-3-17-15-22(18-9-10-18)24(26-30-28(32-31-26)36-4-2)16-23(17)27(35)33-13-11-19(12-14-33)20-7-5-6-8-21(20)25(29)34/h5-8,15-16,18-19H,3-4,9-14H2,1-2H3,(H2,29,34)(H,30,31,32).
What are the key properties of 2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide?
2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide has a molecular weight of 487.60 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-cyclopropyl-5-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-ethylbenzoyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 175864370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).