[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone

C21H22FN5O — CID 95552748

IUPAC[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
SMILESO=C(c1ccnc(-n2cnnc2)c1)N1CCC[C@@H](CCc2ccc(F)cc2)C1
InChIInChI=1S/C21H22FN5O/c22-19-7-5-16(6-8-19)3-4-17-2-1-11-26(13-17)21(28)18-9-10-23-20(12-18)27-14-24-25-15-27/h5-10,12,14-15,17H,1-4,11,13H2/t17-/m0/s1
InChIKeyREHBDXJIZCELKC-KRWDZBQOSA-N
MW379.44 g/mol
LogP3.29
Rot. Bonds5

About [(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone

[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone (PubChem CID 95552748) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is [(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
PubChem CID95552748
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
SMILESO=C(c1ccnc(-n2cnnc2)c1)N1CCC[C@@H](CCc2ccc(F)cc2)C1
InChIInChI=1S/C21H22FN5O/c22-19-7-5-16(6-8-19)3-4-17-2-1-11-26(13-17)21(28)18-9-10-23-20(12-18)27-14-24-25-15-27/h5-10,12,14-15,17H,1-4,11,13H2/t17-/m0/s1
InChIKeyREHBDXJIZCELKC-KRWDZBQOSA-N
XLogP3.29
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone?
The IUPAC name of [(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone (CID 95552748) is [(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone.
What is the SMILES notation for [(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone?
The canonical SMILES for [(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone is O=C(c1ccnc(-n2cnnc2)c1)N1CCC[C@@H](CCc2ccc(F)cc2)C1.
What is the InChIKey of [(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone?
The InChIKey is REHBDXJIZCELKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22FN5O/c22-19-7-5-16(6-8-19)3-4-17-2-1-11-26(13-17)21(28)18-9-10-23-20(12-18)27-14-24-25-15-27/h5-10,12,14-15,17H,1-4,11,13H2/t17-/m0/s1.
What are the key properties of [(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone?
[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone has a molecular weight of 379.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 95552748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).