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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Related Compounds

3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide
CID 138547249
3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide
CID 138547286
3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide
CID 138547319
3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide
CID 138547190
3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine
CID 144921246
3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide
CID 144917382
3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide
CID 138547285
3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide
CID 144917282
3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(oxan-2-yl)propanamide
CID 138547207
3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide
CID 138546979
N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
CID 123995733
N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]formamide
CID 138547115

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).