(3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

C18H21BrFN3OS — CID 42605993

IUPAC(3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3sccc3Br)CC2)nc1
InChIInChI=1S/C18H21BrFN3OS/c1-13-2-3-14(22-10-13)11-21-12-18(20)5-7-23(8-6-18)17(24)16-15(19)4-9-25-16/h2-4,9-10,21H,5-8,11-12H2,1H3
InChIKeyLPFXKFRCAYCTBG-UHFFFAOYSA-N
MW426.36 g/mol
LogP3.95
Rot. Bonds5

About (3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

(3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 42605993) has the molecular formula C18H21BrFN3OS and a molecular weight of 426.36 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID42605993
Molecular FormulaC18H21BrFN3OS
Molecular Weight426.36 g/mol
Exact Mass425.06
IUPAC Name(3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3sccc3Br)CC2)nc1
InChIInChI=1S/C18H21BrFN3OS/c1-13-2-3-14(22-10-13)11-21-12-18(20)5-7-23(8-6-18)17(24)16-15(19)4-9-25-16/h2-4,9-10,21H,5-8,11-12H2,1H3
InChIKeyLPFXKFRCAYCTBG-UHFFFAOYSA-N
XLogP3.95
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (CID 42605993) is (3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3sccc3Br)CC2)nc1.
What is the InChIKey of (3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is LPFXKFRCAYCTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3OS/c1-13-2-3-14(22-10-13)11-21-12-18(20)5-7-23(8-6-18)17(24)16-15(19)4-9-25-16/h2-4,9-10,21H,5-8,11-12H2,1H3.
What are the key properties of (3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
(3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 426.36 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 42605993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).