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

C20H21FN4O3 — CID 1469822

IUPAC(3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)cc1OC
InChIInChI=1S/C20H21FN4O3/c1-27-18-6-3-13(11-19(18)28-2)20(26)24-9-7-15(8-10-24)25-17-5-4-14(21)12-16(17)22-23-25/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyJNCVGFKTZNVGKR-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.06
Rot. Bonds4

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

(3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone (PubChem CID 1469822) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone
PubChem CID1469822
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name(3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)cc1OC
InChIInChI=1S/C20H21FN4O3/c1-27-18-6-3-13(11-19(18)28-2)20(26)24-9-7-15(8-10-24)25-17-5-4-14(21)12-16(17)22-23-25/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyJNCVGFKTZNVGKR-UHFFFAOYSA-N
XLogP3.06
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone (CID 1469822) is (3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is JNCVGFKTZNVGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-27-18-6-3-13(11-19(18)28-2)20(26)24-9-7-15(8-10-24)25-17-5-4-14(21)12-16(17)22-23-25/h3-6,11-12,15H,7-10H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 384.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 1469822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).