[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone

C27H27F3N2OS — CID 142590701

IUPAC[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F3N2OS/c28-22-7-1-19(2-8-22)26(20-3-9-23(29)10-4-20)34-18-15-31-25-13-16-32(17-14-25)27(33)21-5-11-24(30)12-6-21/h1-12,25-26,31H,13-18H2
InChIKeyUUROQRRZHCJWGK-UHFFFAOYSA-N
MW484.59 g/mol
LogP5.82
Rot. Bonds8

About [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone

[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 142590701) has the molecular formula C27H27F3N2OS and a molecular weight of 484.59 g/mol. Its IUPAC name is [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID142590701
Molecular FormulaC27H27F3N2OS
Molecular Weight484.59 g/mol
Exact Mass484.18
IUPAC Name[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F3N2OS/c28-22-7-1-19(2-8-22)26(20-3-9-23(29)10-4-20)34-18-15-31-25-13-16-32(17-14-25)27(33)21-5-11-24(30)12-6-21/h1-12,25-26,31H,13-18H2
InChIKeyUUROQRRZHCJWGK-UHFFFAOYSA-N
XLogP5.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone (CID 142590701) is [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is UUROQRRZHCJWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2OS/c28-22-7-1-19(2-8-22)26(20-3-9-23(29)10-4-20)34-18-15-31-25-13-16-32(17-14-25)27(33)21-5-11-24(30)12-6-21/h1-12,25-26,31H,13-18H2.
What are the key properties of [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone?
[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 484.59 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 142590701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).