(3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

C22H23Cl2N5O — CID 10694580

IUPAC(3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-n3ccnc3)n2)CC1
InChIInChI=1S/C22H23Cl2N5O/c23-19-5-4-17(12-20(19)24)22(30)28-9-6-16(7-10-28)13-26-14-18-2-1-3-21(27-18)29-11-8-25-15-29/h1-5,8,11-12,15-16,26H,6-7,9-10,13-14H2
InChIKeyTXLLMBFXXGBJFH-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.22
Rot. Bonds6

About (3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

(3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10694580) has the molecular formula C22H23Cl2N5O and a molecular weight of 444.37 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10694580
Molecular FormulaC22H23Cl2N5O
Molecular Weight444.37 g/mol
Exact Mass443.13
IUPAC Name(3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-n3ccnc3)n2)CC1
InChIInChI=1S/C22H23Cl2N5O/c23-19-5-4-17(12-20(19)24)22(30)28-9-6-16(7-10-28)13-26-14-18-2-1-3-21(27-18)29-11-8-25-15-29/h1-5,8,11-12,15-16,26H,6-7,9-10,13-14H2
InChIKeyTXLLMBFXXGBJFH-UHFFFAOYSA-N
XLogP4.22
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (CID 10694580) is (3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-n3ccnc3)n2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is TXLLMBFXXGBJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O/c23-19-5-4-17(12-20(19)24)22(30)28-9-6-16(7-10-28)13-26-14-18-2-1-3-21(27-18)29-11-8-25-15-29/h1-5,8,11-12,15-16,26H,6-7,9-10,13-14H2.
What are the key properties of (3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 444.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[[(6-imidazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10694580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).