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

C24H28F2N2OS — CID 155769437

IUPAC[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H28F2N2OS/c25-20-7-3-17(4-8-20)23(18-5-9-21(26)10-6-18)30-16-13-27-22-11-14-28(15-12-22)24(29)19-1-2-19/h3-10,19,22-23,27H,1-2,11-16H2
InChIKeyBXFKAZKFCLPFBI-UHFFFAOYSA-N
MW430.56 g/mol
LogP4.78
Rot. Bonds8

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

[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-cyclopropylmethanone (PubChem CID 155769437) has the molecular formula C24H28F2N2OS and a molecular weight of 430.56 g/mol. Its IUPAC name is [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-cyclopropylmethanone
PubChem CID155769437
Molecular FormulaC24H28F2N2OS
Molecular Weight430.56 g/mol
Exact Mass430.19
IUPAC Name[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H28F2N2OS/c25-20-7-3-17(4-8-20)23(18-5-9-21(26)10-6-18)30-16-13-27-22-11-14-28(15-12-22)24(29)19-1-2-19/h3-10,19,22-23,27H,1-2,11-16H2
InChIKeyBXFKAZKFCLPFBI-UHFFFAOYSA-N
XLogP4.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-cyclopropylmethanone (CID 155769437) is [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-cyclopropylmethanone?
The InChIKey is BXFKAZKFCLPFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2OS/c25-20-7-3-17(4-8-20)23(18-5-9-21(26)10-6-18)30-16-13-27-22-11-14-28(15-12-22)24(29)19-1-2-19/h3-10,19,22-23,27H,1-2,11-16H2.
What are the key properties of [4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-cyclopropylmethanone?
[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-cyclopropylmethanone has a molecular weight of 430.56 g/mol, XLogP of 4.78, 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]-cyclopropylmethanone is sourced from PubChem (CID 155769437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).