N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide

C31H37F2N3O2 — CID 3072777

IUPACN-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide
SMILESCC(=O)N(CC(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C31H37F2N3O2/c1-24(37)36(29-6-3-2-4-7-29)23-30(38)22-35-20-18-34(19-21-35)17-5-8-31(25-9-13-27(32)14-10-25)26-11-15-28(33)16-12-26/h2-4,6-7,9-16,30-31,38H,5,8,17-23H2,1H3
InChIKeyCVMXDGCSHBDZSA-UHFFFAOYSA-N
MW521.65 g/mol
LogP4.91
Rot. Bonds11

About N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide

N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide (PubChem CID 3072777) has the molecular formula C31H37F2N3O2 and a molecular weight of 521.65 g/mol. Its IUPAC name is N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide
PubChem CID3072777
Molecular FormulaC31H37F2N3O2
Molecular Weight521.65 g/mol
Exact Mass521.29
IUPAC NameN-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide
SMILESCC(=O)N(CC(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C31H37F2N3O2/c1-24(37)36(29-6-3-2-4-7-29)23-30(38)22-35-20-18-34(19-21-35)17-5-8-31(25-9-13-27(32)14-10-25)26-11-15-28(33)16-12-26/h2-4,6-7,9-16,30-31,38H,5,8,17-23H2,1H3
InChIKeyCVMXDGCSHBDZSA-UHFFFAOYSA-N
XLogP4.91
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide?
The IUPAC name of N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide (CID 3072777) is N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide.
What is the SMILES notation for N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide?
The canonical SMILES for N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide is CC(=O)N(CC(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide?
The InChIKey is CVMXDGCSHBDZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O2/c1-24(37)36(29-6-3-2-4-7-29)23-30(38)22-35-20-18-34(19-21-35)17-5-8-31(25-9-13-27(32)14-10-25)26-11-15-28(33)16-12-26/h2-4,6-7,9-16,30-31,38H,5,8,17-23H2,1H3.
What are the key properties of N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide?
N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide has a molecular weight of 521.65 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide is sourced from PubChem (CID 3072777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).