3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

C20H27N5O4 — CID 97268505

IUPAC3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C)c2nncn2C)cc1OC1CCN(C(C)=O)CC1
InChIInChI=1S/C20H27N5O4/c1-13(19-23-21-12-24(19)3)22-20(27)15-5-6-17(28-4)18(11-15)29-16-7-9-25(10-8-16)14(2)26/h5-6,11-13,16H,7-10H2,1-4H3,(H,22,27)/t13-/m1/s1
InChIKeyZFGPMEZZVAUPLG-CYBMUJFWSA-N
MW401.47 g/mol
LogP1.70
Rot. Bonds6

About 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 97268505) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID97268505
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C)c2nncn2C)cc1OC1CCN(C(C)=O)CC1
InChIInChI=1S/C20H27N5O4/c1-13(19-23-21-12-24(19)3)22-20(27)15-5-6-17(28-4)18(11-15)29-16-7-9-25(10-8-16)14(2)26/h5-6,11-13,16H,7-10H2,1-4H3,(H,22,27)/t13-/m1/s1
InChIKeyZFGPMEZZVAUPLG-CYBMUJFWSA-N
XLogP1.70
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 97268505) is 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is COc1ccc(C(=O)N[C@H](C)c2nncn2C)cc1OC1CCN(C(C)=O)CC1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is ZFGPMEZZVAUPLG-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-13(19-23-21-12-24(19)3)22-20(27)15-5-6-17(28-4)18(11-15)29-16-7-9-25(10-8-16)14(2)26/h5-6,11-13,16H,7-10H2,1-4H3,(H,22,27)/t13-/m1/s1.
What are the key properties of 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 401.47 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 97268505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).