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

C24H28FN3O4 — CID 66933999

IUPACN-benzyl-2-(1,3-dioxol-4-yl)-2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]acetamide
SMILESO=C(NCc1ccccc1)C(C1=COCO1)N1CCC(Nc2ccc(F)cc2CO)CC1
InChIInChI=1S/C24H28FN3O4/c25-19-6-7-21(18(12-19)14-29)27-20-8-10-28(11-9-20)23(22-15-31-16-32-22)24(30)26-13-17-4-2-1-3-5-17/h1-7,12,15,20,23,27,29H,8-11,13-14,16H2,(H,26,30)
InChIKeyAVRLOMCWNMFRGA-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.72
Rot. Bonds8

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

N-benzyl-2-(1,3-dioxol-4-yl)-2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]acetamide (PubChem CID 66933999) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is N-benzyl-2-(1,3-dioxol-4-yl)-2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-(1,3-dioxol-4-yl)-2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]acetamide
PubChem CID66933999
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC NameN-benzyl-2-(1,3-dioxol-4-yl)-2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]acetamide
SMILESO=C(NCc1ccccc1)C(C1=COCO1)N1CCC(Nc2ccc(F)cc2CO)CC1
InChIInChI=1S/C24H28FN3O4/c25-19-6-7-21(18(12-19)14-29)27-20-8-10-28(11-9-20)23(22-15-31-16-32-22)24(30)26-13-17-4-2-1-3-5-17/h1-7,12,15,20,23,27,29H,8-11,13-14,16H2,(H,26,30)
InChIKeyAVRLOMCWNMFRGA-UHFFFAOYSA-N
XLogP2.72
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,3-dioxol-4-yl)-2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-(1,3-dioxol-4-yl)-2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]acetamide (CID 66933999) is N-benzyl-2-(1,3-dioxol-4-yl)-2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-(1,3-dioxol-4-yl)-2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-(1,3-dioxol-4-yl)-2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]acetamide is O=C(NCc1ccccc1)C(C1=COCO1)N1CCC(Nc2ccc(F)cc2CO)CC1.
What is the InChIKey of N-benzyl-2-(1,3-dioxol-4-yl)-2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]acetamide?
The InChIKey is AVRLOMCWNMFRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c25-19-6-7-21(18(12-19)14-29)27-20-8-10-28(11-9-20)23(22-15-31-16-32-22)24(30)26-13-17-4-2-1-3-5-17/h1-7,12,15,20,23,27,29H,8-11,13-14,16H2,(H,26,30).
What are the key properties of N-benzyl-2-(1,3-dioxol-4-yl)-2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]acetamide?
N-benzyl-2-(1,3-dioxol-4-yl)-2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]acetamide has a molecular weight of 441.50 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,3-dioxol-4-yl)-2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]acetamide is sourced from PubChem (CID 66933999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).