2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate

C27H34FN3O2S — CID 22718374

IUPAC2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate
SMILESCC(C)C(C#N)(CCCN1CCN(CCOC(=O)Sc2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H34FN3O2S/c1-22(2)27(21-29,23-7-4-3-5-8-23)13-6-14-30-15-17-31(18-16-30)19-20-33-26(32)34-25-11-9-24(28)10-12-25/h3-5,7-12,22H,6,13-20H2,1-2H3
InChIKeyIPMNTVCIJNJGMD-UHFFFAOYSA-N
MW483.65 g/mol
LogP5.57
Rot. Bonds10

About 2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate

2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate (PubChem CID 22718374) has the molecular formula C27H34FN3O2S and a molecular weight of 483.65 g/mol. Its IUPAC name is 2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate.

Molecular Properties

Compound Name2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate
PubChem CID22718374
Molecular FormulaC27H34FN3O2S
Molecular Weight483.65 g/mol
Exact Mass483.24
IUPAC Name2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate
SMILESCC(C)C(C#N)(CCCN1CCN(CCOC(=O)Sc2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H34FN3O2S/c1-22(2)27(21-29,23-7-4-3-5-8-23)13-6-14-30-15-17-31(18-16-30)19-20-33-26(32)34-25-11-9-24(28)10-12-25/h3-5,7-12,22H,6,13-20H2,1-2H3
InChIKeyIPMNTVCIJNJGMD-UHFFFAOYSA-N
XLogP5.57
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate?
The IUPAC name of 2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate (CID 22718374) is 2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate.
What is the SMILES notation for 2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate?
The canonical SMILES for 2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate is CC(C)C(C#N)(CCCN1CCN(CCOC(=O)Sc2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate?
The InChIKey is IPMNTVCIJNJGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2S/c1-22(2)27(21-29,23-7-4-3-5-8-23)13-6-14-30-15-17-31(18-16-30)19-20-33-26(32)34-25-11-9-24(28)10-12-25/h3-5,7-12,22H,6,13-20H2,1-2H3.
What are the key properties of 2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate?
2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate has a molecular weight of 483.65 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-5-methyl-4-phenylhexyl)piperazin-1-yl]ethyl (4-fluorophenyl)sulfanylformate is sourced from PubChem (CID 22718374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).