N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide

C23H28FN5O3 — CID 646800

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1OC
InChIInChI=1S/C23H28FN5O3/c1-31-21-6-3-16(13-22(21)32-2)7-10-25-23(30)15-28-11-8-18(9-12-28)29-20-5-4-17(24)14-19(20)26-27-29/h3-6,13-14,18H,7-12,15H2,1-2H3,(H,25,30)
InChIKeyWCNHYGCJBGRUEU-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.58
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide (PubChem CID 646800) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide
PubChem CID646800
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1OC
InChIInChI=1S/C23H28FN5O3/c1-31-21-6-3-16(13-22(21)32-2)7-10-25-23(30)15-28-11-8-18(9-12-28)29-20-5-4-17(24)14-19(20)26-27-29/h3-6,13-14,18H,7-12,15H2,1-2H3,(H,25,30)
InChIKeyWCNHYGCJBGRUEU-UHFFFAOYSA-N
XLogP2.58
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide (CID 646800) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide is COc1ccc(CCNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide?
The InChIKey is WCNHYGCJBGRUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-31-21-6-3-16(13-22(21)32-2)7-10-25-23(30)15-28-11-8-18(9-12-28)29-20-5-4-17(24)14-19(20)26-27-29/h3-6,13-14,18H,7-12,15H2,1-2H3,(H,25,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide has a molecular weight of 441.51 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 646800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).