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

C24H26FN3OS — CID 42606107

IUPAC[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(-c4ccccc4)s3)CC2)nc1
InChIInChI=1S/C24H26FN3OS/c1-18-7-8-20(27-15-18)16-26-17-24(25)11-13-28(14-12-24)23(29)22-10-9-21(30-22)19-5-3-2-4-6-19/h2-10,15,26H,11-14,16-17H2,1H3
InChIKeyZIJHNDPDJPPCQB-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.85
Rot. Bonds6

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

[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone (PubChem CID 42606107) has the molecular formula C24H26FN3OS and a molecular weight of 423.56 g/mol. Its IUPAC name is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone
PubChem CID42606107
Molecular FormulaC24H26FN3OS
Molecular Weight423.56 g/mol
Exact Mass423.18
IUPAC Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(-c4ccccc4)s3)CC2)nc1
InChIInChI=1S/C24H26FN3OS/c1-18-7-8-20(27-15-18)16-26-17-24(25)11-13-28(14-12-24)23(29)22-10-9-21(30-22)19-5-3-2-4-6-19/h2-10,15,26H,11-14,16-17H2,1H3
InChIKeyZIJHNDPDJPPCQB-UHFFFAOYSA-N
XLogP4.85
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone?
The IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone (CID 42606107) is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone.
What is the SMILES notation for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone?
The canonical SMILES for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(-c4ccccc4)s3)CC2)nc1.
What is the InChIKey of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone?
The InChIKey is ZIJHNDPDJPPCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3OS/c1-18-7-8-20(27-15-18)16-26-17-24(25)11-13-28(14-12-24)23(29)22-10-9-21(30-22)19-5-3-2-4-6-19/h2-10,15,26H,11-14,16-17H2,1H3.
What are the key properties of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone?
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone has a molecular weight of 423.56 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone is sourced from PubChem (CID 42606107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).