(3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

C21H24ClF2N3O — CID 10692801

IUPAC(3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C21H24ClF2N3O/c1-2-15-3-5-17(26-12-15)13-25-14-21(24)7-9-27(10-8-21)20(28)16-4-6-19(23)18(22)11-16/h3-6,11-12,25H,2,7-10,13-14H2,1H3
InChIKeyCUMNPPRDFFGUEM-UHFFFAOYSA-N
MW407.89 g/mol
LogP4.17
Rot. Bonds6

About (3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 10692801) has the molecular formula C21H24ClF2N3O and a molecular weight of 407.89 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID10692801
Molecular FormulaC21H24ClF2N3O
Molecular Weight407.89 g/mol
Exact Mass407.16
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C21H24ClF2N3O/c1-2-15-3-5-17(26-12-15)13-25-14-21(24)7-9-27(10-8-21)20(28)16-4-6-19(23)18(22)11-16/h3-6,11-12,25H,2,7-10,13-14H2,1H3
InChIKeyCUMNPPRDFFGUEM-UHFFFAOYSA-N
XLogP4.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]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 (3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 10692801) is (3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is CCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is CUMNPPRDFFGUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N3O/c1-2-15-3-5-17(26-12-15)13-25-14-21(24)7-9-27(10-8-21)20(28)16-4-6-19(23)18(22)11-16/h3-6,11-12,25H,2,7-10,13-14H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 407.89 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-[[(5-ethyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 10692801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).