3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide

C26H31ClFN3O3 — CID 68974215

IUPAC3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide
SMILESCC(CC(N)=O)N1CCC(N(Cc2cc(Cl)ccc2F)C2=COC=C(C3=CC=CCC3)O2)CC1
InChIInChI=1S/C26H31ClFN3O3/c1-18(13-25(29)32)30-11-9-22(10-12-30)31(15-20-14-21(27)7-8-23(20)28)26-17-33-16-24(34-26)19-5-3-2-4-6-19/h2-3,5,7-8,14,16-18,22H,4,6,9-13,15H2,1H3,(H2,29,32)
InChIKeyVPLKDYBBXKKAEI-UHFFFAOYSA-N
MW488.00 g/mol
LogP4.97
Rot. Bonds8

About 3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide

3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide (PubChem CID 68974215) has the molecular formula C26H31ClFN3O3 and a molecular weight of 488.00 g/mol. Its IUPAC name is 3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide.

Molecular Properties

Compound Name3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide
PubChem CID68974215
Molecular FormulaC26H31ClFN3O3
Molecular Weight488.00 g/mol
Exact Mass487.20
IUPAC Name3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide
SMILESCC(CC(N)=O)N1CCC(N(Cc2cc(Cl)ccc2F)C2=COC=C(C3=CC=CCC3)O2)CC1
InChIInChI=1S/C26H31ClFN3O3/c1-18(13-25(29)32)30-11-9-22(10-12-30)31(15-20-14-21(27)7-8-23(20)28)26-17-33-16-24(34-26)19-5-3-2-4-6-19/h2-3,5,7-8,14,16-18,22H,4,6,9-13,15H2,1H3,(H2,29,32)
InChIKeyVPLKDYBBXKKAEI-UHFFFAOYSA-N
XLogP4.97
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.00
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide?
The IUPAC name of 3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide (CID 68974215) is 3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide.
What is the SMILES notation for 3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide?
The canonical SMILES for 3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide is CC(CC(N)=O)N1CCC(N(Cc2cc(Cl)ccc2F)C2=COC=C(C3=CC=CCC3)O2)CC1.
What is the InChIKey of 3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide?
The InChIKey is VPLKDYBBXKKAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN3O3/c1-18(13-25(29)32)30-11-9-22(10-12-30)31(15-20-14-21(27)7-8-23(20)28)26-17-33-16-24(34-26)19-5-3-2-4-6-19/h2-3,5,7-8,14,16-18,22H,4,6,9-13,15H2,1H3,(H2,29,32).
What are the key properties of 3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide?
3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide has a molecular weight of 488.00 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide is sourced from PubChem (CID 68974215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).