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

C23H22Cl2FN3OS — CID 10719425

IUPAC(3,4-dichlorophenyl)-[4-fluoro-4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cccs3)n2)CC1
InChIInChI=1S/C23H22Cl2FN3OS/c24-18-7-6-16(13-19(18)25)22(30)29-10-8-23(26,9-11-29)15-27-14-17-3-1-4-20(28-17)21-5-2-12-31-21/h1-7,12-13,27H,8-11,14-15H2
InChIKeyADGCARVTPQCUGH-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.85
Rot. Bonds6

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

(3,4-dichlorophenyl)-[4-fluoro-4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10719425) has the molecular formula C23H22Cl2FN3OS and a molecular weight of 478.42 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-fluoro-4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-fluoro-4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10719425
Molecular FormulaC23H22Cl2FN3OS
Molecular Weight478.42 g/mol
Exact Mass477.08
IUPAC Name(3,4-dichlorophenyl)-[4-fluoro-4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cccs3)n2)CC1
InChIInChI=1S/C23H22Cl2FN3OS/c24-18-7-6-16(13-19(18)25)22(30)29-10-8-23(26,9-11-29)15-27-14-17-3-1-4-20(28-17)21-5-2-12-31-21/h1-7,12-13,27H,8-11,14-15H2
InChIKeyADGCARVTPQCUGH-UHFFFAOYSA-N
XLogP5.85
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-fluoro-4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-fluoro-4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (CID 10719425) is (3,4-dichlorophenyl)-[4-fluoro-4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-fluoro-4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-fluoro-4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cccs3)n2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-fluoro-4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is ADGCARVTPQCUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN3OS/c24-18-7-6-16(13-19(18)25)22(30)29-10-8-23(26,9-11-29)15-27-14-17-3-1-4-20(28-17)21-5-2-12-31-21/h1-7,12-13,27H,8-11,14-15H2.
What are the key properties of (3,4-dichlorophenyl)-[4-fluoro-4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-fluoro-4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 478.42 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-fluoro-4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10719425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).