3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

C26H32F2N4O2 — CID 66784478

IUPAC3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESCOCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(F)c(F)c3)C2)nc2ccccc21
InChIInChI=1S/C26H32F2N4O2/c1-34-13-5-12-32-24-8-3-2-7-23(24)30-26(32)19-6-4-11-31(17-19)25(33)16-20(29)14-18-9-10-21(27)22(28)15-18/h2-3,7-10,15,19-20H,4-6,11-14,16-17,29H2,1H3
InChIKeyYWJSXHBGUFVEKK-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.02
Rot. Bonds9

About 3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 66784478) has the molecular formula C26H32F2N4O2 and a molecular weight of 470.56 g/mol. Its IUPAC name is 3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
PubChem CID66784478
Molecular FormulaC26H32F2N4O2
Molecular Weight470.56 g/mol
Exact Mass470.25
IUPAC Name3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESCOCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(F)c(F)c3)C2)nc2ccccc21
InChIInChI=1S/C26H32F2N4O2/c1-34-13-5-12-32-24-8-3-2-7-23(24)30-26(32)19-6-4-11-31(17-19)25(33)16-20(29)14-18-9-10-21(27)22(28)15-18/h2-3,7-10,15,19-20H,4-6,11-14,16-17,29H2,1H3
InChIKeyYWJSXHBGUFVEKK-UHFFFAOYSA-N
XLogP4.02
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (CID 66784478) is 3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(F)c(F)c3)C2)nc2ccccc21.
What is the InChIKey of 3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The InChIKey is YWJSXHBGUFVEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O2/c1-34-13-5-12-32-24-8-3-2-7-23(24)30-26(32)19-6-4-11-31(17-19)25(33)16-20(29)14-18-9-10-21(27)22(28)15-18/h2-3,7-10,15,19-20H,4-6,11-14,16-17,29H2,1H3.
What are the key properties of 3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 470.56 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 66784478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).