3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide

C29H39F2N3O2S — CID 138547206

IUPAC3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide
SMILESCCCSN1CCNCC1CCc1c(F)cccc1NC(=O)CC(c1ccc(F)cc1)C1CCCOC1
InChIInChI=1S/C29H39F2N3O2S/c1-2-17-37-34-15-14-32-19-24(34)12-13-25-27(31)6-3-7-28(25)33-29(35)18-26(22-5-4-16-36-20-22)21-8-10-23(30)11-9-21/h3,6-11,22,24,26,32H,2,4-5,12-20H2,1H3,(H,33,35)
InChIKeyFQGOCLHEKYEPII-UHFFFAOYSA-N
MW531.71 g/mol
LogP5.77
Rot. Bonds11

About 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide

3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide (PubChem CID 138547206) has the molecular formula C29H39F2N3O2S and a molecular weight of 531.71 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide
PubChem CID138547206
Molecular FormulaC29H39F2N3O2S
Molecular Weight531.71 g/mol
Exact Mass531.27
IUPAC Name3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide
SMILESCCCSN1CCNCC1CCc1c(F)cccc1NC(=O)CC(c1ccc(F)cc1)C1CCCOC1
InChIInChI=1S/C29H39F2N3O2S/c1-2-17-37-34-15-14-32-19-24(34)12-13-25-27(31)6-3-7-28(25)33-29(35)18-26(22-5-4-16-36-20-22)21-8-10-23(30)11-9-21/h3,6-11,22,24,26,32H,2,4-5,12-20H2,1H3,(H,33,35)
InChIKeyFQGOCLHEKYEPII-UHFFFAOYSA-N
XLogP5.77
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.71
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide (CID 138547206) is 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide is CCCSN1CCNCC1CCc1c(F)cccc1NC(=O)CC(c1ccc(F)cc1)C1CCCOC1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide?
The InChIKey is FQGOCLHEKYEPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N3O2S/c1-2-17-37-34-15-14-32-19-24(34)12-13-25-27(31)6-3-7-28(25)33-29(35)18-26(22-5-4-16-36-20-22)21-8-10-23(30)11-9-21/h3,6-11,22,24,26,32H,2,4-5,12-20H2,1H3,(H,33,35).
What are the key properties of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide?
3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide has a molecular weight of 531.71 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide is sourced from PubChem (CID 138547206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).