[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone

C28H29F3N2O2S — CID 162660027

IUPAC[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone
SMILESCN(CCS(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C28H29F3N2O2S/c1-32(24-14-16-33(17-15-24)28(34)25-4-2-3-5-26(25)31)18-19-36(35)27(20-6-10-22(29)11-7-20)21-8-12-23(30)13-9-21/h2-13,24,27H,14-19H2,1H3
InChIKeySVOHZRILCGNYEQ-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.18
Rot. Bonds8

About [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone

[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 162660027) has the molecular formula C28H29F3N2O2S and a molecular weight of 514.61 g/mol. Its IUPAC name is [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone
PubChem CID162660027
Molecular FormulaC28H29F3N2O2S
Molecular Weight514.61 g/mol
Exact Mass514.19
IUPAC Name[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone
SMILESCN(CCS(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C28H29F3N2O2S/c1-32(24-14-16-33(17-15-24)28(34)25-4-2-3-5-26(25)31)18-19-36(35)27(20-6-10-22(29)11-7-20)21-8-12-23(30)13-9-21/h2-13,24,27H,14-19H2,1H3
InChIKeySVOHZRILCGNYEQ-UHFFFAOYSA-N
XLogP5.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-(2-(N-(4'-(benzylsulfonyl)benzoyl)-N-methylamino)ethyl)piperidine
CID 197239
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(benzylsulfonyl)-N-methylbenzamide Hydrochloride
CID 197240
Piperidine Derivative 22
CID 10029132
N,N-diethyl-4-[(3-fluorophenyl)-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]benzamide
CID 57392492
(4-Fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfinylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone
CID 10119364
[4-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 142590701
[4-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-phenylmethanone
CID 142590702
[4-[2-[Bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-phenylmethanone
CID 142590712
[4-[2-[Bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 142590720
1-Benzoyl-4-[bis(4-fluorophenyl)methyl]piperazine
CID 9378917
(4-(Bis(4-fluorophenyl)methyl)piperazin-1-yl)(p-tolyl)methanone
CID 17312855
(4-Benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 1151553

Frequently Asked Questions

What is the IUPAC name of [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone (CID 162660027) is [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone is CN(CCS(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is SVOHZRILCGNYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O2S/c1-32(24-14-16-33(17-15-24)28(34)25-4-2-3-5-26(25)31)18-19-36(35)27(20-6-10-22(29)11-7-20)21-8-12-23(30)13-9-21/h2-13,24,27H,14-19H2,1H3.
What are the key properties of [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone?
[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 514.61 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 162660027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).