[4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone

C18H16ClFN4O2 — CID 166281581

IUPAC[4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone
SMILESO=C(c1cc2n[nH]nc2cc1F)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H16ClFN4O2/c19-11-1-3-12(4-2-11)26-13-5-7-24(8-6-13)18(25)14-9-16-17(10-15(14)20)22-23-21-16/h1-4,9-10,13H,5-8H2,(H,21,22,23)
InChIKeySPNIGZWAKWEHIR-UHFFFAOYSA-N
MW374.80 g/mol
LogP3.43
Rot. Bonds3

About [4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone

[4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone (PubChem CID 166281581) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone
PubChem CID166281581
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Name[4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone
SMILESO=C(c1cc2n[nH]nc2cc1F)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H16ClFN4O2/c19-11-1-3-12(4-2-11)26-13-5-7-24(8-6-13)18(25)14-9-16-17(10-15(14)20)22-23-21-16/h1-4,9-10,13H,5-8H2,(H,21,22,23)
InChIKeySPNIGZWAKWEHIR-UHFFFAOYSA-N
XLogP3.43
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone?
The IUPAC name of [4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone (CID 166281581) is [4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone?
The canonical SMILES for [4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone is O=C(c1cc2n[nH]nc2cc1F)N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone?
The InChIKey is SPNIGZWAKWEHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c19-11-1-3-12(4-2-11)26-13-5-7-24(8-6-13)18(25)14-9-16-17(10-15(14)20)22-23-21-16/h1-4,9-10,13H,5-8H2,(H,21,22,23).
What are the key properties of [4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone?
[4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone has a molecular weight of 374.80 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone is sourced from PubChem (CID 166281581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).