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

C18H20Br2FN3OS — CID 42606102

IUPAC(4,5-dibromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3cc(Br)c(Br)s3)CC2)nc1
InChIInChI=1S/C18H20Br2FN3OS/c1-12-2-3-13(23-9-12)10-22-11-18(21)4-6-24(7-5-18)17(25)15-8-14(19)16(20)26-15/h2-3,8-9,22H,4-7,10-11H2,1H3
InChIKeyINNFSTZSBGTMPJ-UHFFFAOYSA-N
MW505.25 g/mol
LogP4.71
Rot. Bonds5

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

(4,5-dibromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 42606102) has the molecular formula C18H20Br2FN3OS and a molecular weight of 505.25 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID42606102
Molecular FormulaC18H20Br2FN3OS
Molecular Weight505.25 g/mol
Exact Mass502.97
IUPAC Name(4,5-dibromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3cc(Br)c(Br)s3)CC2)nc1
InChIInChI=1S/C18H20Br2FN3OS/c1-12-2-3-13(23-9-12)10-22-11-18(21)4-6-24(7-5-18)17(25)15-8-14(19)16(20)26-15/h2-3,8-9,22H,4-7,10-11H2,1H3
InChIKeyINNFSTZSBGTMPJ-UHFFFAOYSA-N
XLogP4.71
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.25
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (CID 42606102) is (4,5-dibromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3cc(Br)c(Br)s3)CC2)nc1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is INNFSTZSBGTMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2FN3OS/c1-12-2-3-13(23-9-12)10-22-11-18(21)4-6-24(7-5-18)17(25)15-8-14(19)16(20)26-15/h2-3,8-9,22H,4-7,10-11H2,1H3.
What are the key properties of (4,5-dibromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
(4,5-dibromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 505.25 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 42606102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).