N-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide

C24H27F2N3O4 — CID 66934130

IUPACN-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide
SMILESO=C(NCc1ccccc1)C(C1=COCO1)N1CCC(Nc2cc(F)c(F)cc2CO)CC1
InChIInChI=1S/C24H27F2N3O4/c25-19-10-17(13-30)21(11-20(19)26)28-18-6-8-29(9-7-18)23(22-14-32-15-33-22)24(31)27-12-16-4-2-1-3-5-16/h1-5,10-11,14,18,23,28,30H,6-9,12-13,15H2,(H,27,31)
InChIKeySAXMWFYLFVFPRI-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.86
Rot. Bonds8

About N-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide

N-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide (PubChem CID 66934130) has the molecular formula C24H27F2N3O4 and a molecular weight of 459.49 g/mol. Its IUPAC name is N-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide
PubChem CID66934130
Molecular FormulaC24H27F2N3O4
Molecular Weight459.49 g/mol
Exact Mass459.20
IUPAC NameN-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide
SMILESO=C(NCc1ccccc1)C(C1=COCO1)N1CCC(Nc2cc(F)c(F)cc2CO)CC1
InChIInChI=1S/C24H27F2N3O4/c25-19-10-17(13-30)21(11-20(19)26)28-18-6-8-29(9-7-18)23(22-14-32-15-33-22)24(31)27-12-16-4-2-1-3-5-16/h1-5,10-11,14,18,23,28,30H,6-9,12-13,15H2,(H,27,31)
InChIKeySAXMWFYLFVFPRI-UHFFFAOYSA-N
XLogP2.86
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide?
The IUPAC name of N-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide (CID 66934130) is N-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide.
What is the SMILES notation for N-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide?
The canonical SMILES for N-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide is O=C(NCc1ccccc1)C(C1=COCO1)N1CCC(Nc2cc(F)c(F)cc2CO)CC1.
What is the InChIKey of N-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide?
The InChIKey is SAXMWFYLFVFPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O4/c25-19-10-17(13-30)21(11-20(19)26)28-18-6-8-29(9-7-18)23(22-14-32-15-33-22)24(31)27-12-16-4-2-1-3-5-16/h1-5,10-11,14,18,23,28,30H,6-9,12-13,15H2,(H,27,31).
What are the key properties of N-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide?
N-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide has a molecular weight of 459.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[4,5-difluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-2-(1,3-dioxol-4-yl)acetamide is sourced from PubChem (CID 66934130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).