(3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

C21H25ClF2N4O — CID 10812183

IUPAC(3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCCNc1cccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C21H25ClF2N4O/c1-2-26-19-5-3-4-16(27-19)13-25-14-21(24)8-10-28(11-9-21)20(29)15-6-7-18(23)17(22)12-15/h3-7,12,25H,2,8-11,13-14H2,1H3,(H,26,27)
InChIKeyDGXPRFFOVPWQOE-UHFFFAOYSA-N
MW422.91 g/mol
LogP4.04
Rot. Bonds7

About (3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 10812183) has the molecular formula C21H25ClF2N4O and a molecular weight of 422.91 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID10812183
Molecular FormulaC21H25ClF2N4O
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCCNc1cccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C21H25ClF2N4O/c1-2-26-19-5-3-4-16(27-19)13-25-14-21(24)8-10-28(11-9-21)20(29)15-6-7-18(23)17(22)12-15/h3-7,12,25H,2,8-11,13-14H2,1H3,(H,26,27)
InChIKeyDGXPRFFOVPWQOE-UHFFFAOYSA-N
XLogP4.04
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-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-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 10812183) is (3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is CCNc1cccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is DGXPRFFOVPWQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N4O/c1-2-26-19-5-3-4-16(27-19)13-25-14-21(24)8-10-28(11-9-21)20(29)15-6-7-18(23)17(22)12-15/h3-7,12,25H,2,8-11,13-14H2,1H3,(H,26,27).
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 422.91 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 10812183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).