[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C21H23FN4O4 — CID 6491494

IUPAC[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)cc(OC)c1OC
InChIInChI=1S/C21H23FN4O4/c1-28-18-10-13(11-19(29-2)20(18)30-3)21(27)25-8-6-15(7-9-25)26-17-5-4-14(22)12-16(17)23-24-26/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyKMGRDCXOUBEIBS-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.07
Rot. Bonds5

About [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 6491494) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID6491494
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)cc(OC)c1OC
InChIInChI=1S/C21H23FN4O4/c1-28-18-10-13(11-19(29-2)20(18)30-3)21(27)25-8-6-15(7-9-25)26-17-5-4-14(22)12-16(17)23-24-26/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyKMGRDCXOUBEIBS-UHFFFAOYSA-N
XLogP3.07
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 6491494) is [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)cc(OC)c1OC.
What is the InChIKey of [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is KMGRDCXOUBEIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-28-18-10-13(11-19(29-2)20(18)30-3)21(27)25-8-6-15(7-9-25)26-17-5-4-14(22)12-16(17)23-24-26/h4-5,10-12,15H,6-9H2,1-3H3.
What are the key properties of [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 414.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 6491494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).