2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide

C29H27F2N3O — CID 70090974

IUPAC2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide
SMILESNC(=O)C(c1cccc2ccccc12)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H27F2N3O/c30-23-12-8-21(9-13-23)27(22-10-14-24(31)15-11-22)33-16-18-34(19-17-33)28(29(32)35)26-7-3-5-20-4-1-2-6-25(20)26/h1-15,27-28H,16-19H2,(H2,32,35)
InChIKeyTYWZRAQBPZFTDQ-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.05
Rot. Bonds6

About 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide

2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide (PubChem CID 70090974) has the molecular formula C29H27F2N3O and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide
PubChem CID70090974
Molecular FormulaC29H27F2N3O
Molecular Weight471.55 g/mol
Exact Mass471.21
IUPAC Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide
SMILESNC(=O)C(c1cccc2ccccc12)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H27F2N3O/c30-23-12-8-21(9-13-23)27(22-10-14-24(31)15-11-22)33-16-18-34(19-17-33)28(29(32)35)26-7-3-5-20-4-1-2-6-25(20)26/h1-15,27-28H,16-19H2,(H2,32,35)
InChIKeyTYWZRAQBPZFTDQ-UHFFFAOYSA-N
XLogP5.05
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide?
The IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide (CID 70090974) is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide is NC(=O)C(c1cccc2ccccc12)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide?
The InChIKey is TYWZRAQBPZFTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O/c30-23-12-8-21(9-13-23)27(22-10-14-24(31)15-11-22)33-16-18-34(19-17-33)28(29(32)35)26-7-3-5-20-4-1-2-6-25(20)26/h1-15,27-28H,16-19H2,(H2,32,35).
What are the key properties of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide?
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide has a molecular weight of 471.55 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 70090974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).