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

C21H25ClF2N4O — CID 10740939

IUPAC(3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCN(C)c1cccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C21H25ClF2N4O/c1-27(2)19-5-3-4-16(26-19)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,8-11,13-14H2,1-2H3
InChIKeyKTNPWLGBAAFMNK-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.67
Rot. Bonds6

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

(3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 10740939) has the molecular formula C21H25ClF2N4O and a molecular weight of 422.91 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID10740939
Molecular FormulaC21H25ClF2N4O
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCN(C)c1cccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C21H25ClF2N4O/c1-27(2)19-5-3-4-16(26-19)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,8-11,13-14H2,1-2H3
InChIKeyKTNPWLGBAAFMNK-UHFFFAOYSA-N
XLogP3.67
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 10740939) is (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is CN(C)c1cccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is KTNPWLGBAAFMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N4O/c1-27(2)19-5-3-4-16(26-19)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,8-11,13-14H2,1-2H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 422.91 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 10740939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).