3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide

C25H29F2N3O4 — CID 66826817

IUPAC3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide
SMILESNC(=O)CC(=O)N1CCN(c2ccc(OC(F)F)c(OC3CCC3)c2)CC1Cc1ccccc1
InChIInChI=1S/C25H29F2N3O4/c26-25(27)34-21-10-9-18(14-22(21)33-20-7-4-8-20)29-11-12-30(24(32)15-23(28)31)19(16-29)13-17-5-2-1-3-6-17/h1-3,5-6,9-10,14,19-20,25H,4,7-8,11-13,15-16H2,(H2,28,31)
InChIKeyTUTHVXRMENKPHT-UHFFFAOYSA-N
MW473.52 g/mol
LogP3.35
Rot. Bonds9

About 3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide

3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide (PubChem CID 66826817) has the molecular formula C25H29F2N3O4 and a molecular weight of 473.52 g/mol. Its IUPAC name is 3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide
PubChem CID66826817
Molecular FormulaC25H29F2N3O4
Molecular Weight473.52 g/mol
Exact Mass473.21
IUPAC Name3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide
SMILESNC(=O)CC(=O)N1CCN(c2ccc(OC(F)F)c(OC3CCC3)c2)CC1Cc1ccccc1
InChIInChI=1S/C25H29F2N3O4/c26-25(27)34-21-10-9-18(14-22(21)33-20-7-4-8-20)29-11-12-30(24(32)15-23(28)31)19(16-29)13-17-5-2-1-3-6-17/h1-3,5-6,9-10,14,19-20,25H,4,7-8,11-13,15-16H2,(H2,28,31)
InChIKeyTUTHVXRMENKPHT-UHFFFAOYSA-N
XLogP3.35
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide?
The IUPAC name of 3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide (CID 66826817) is 3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide.
What is the SMILES notation for 3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide?
The canonical SMILES for 3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide is NC(=O)CC(=O)N1CCN(c2ccc(OC(F)F)c(OC3CCC3)c2)CC1Cc1ccccc1.
What is the InChIKey of 3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide?
The InChIKey is TUTHVXRMENKPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O4/c26-25(27)34-21-10-9-18(14-22(21)33-20-7-4-8-20)29-11-12-30(24(32)15-23(28)31)19(16-29)13-17-5-2-1-3-6-17/h1-3,5-6,9-10,14,19-20,25H,4,7-8,11-13,15-16H2,(H2,28,31).
What are the key properties of 3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide?
3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide has a molecular weight of 473.52 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 66826817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).