S-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate

C25H29F3N2O2S — CID 140513971

IUPACS-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate
SMILESCC(=O)SC(NC(=O)N1CCCCC1c1ccc(F)cc1C)C(C)Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H29F3N2O2S/c1-15-11-19(26)7-8-22(15)23-6-4-5-9-30(23)25(32)29-24(33-17(3)31)16(2)10-18-12-20(27)14-21(28)13-18/h7-8,11-14,16,23-24H,4-6,9-10H2,1-3H3,(H,29,32)
InChIKeySGEQUQCYGDVLBA-UHFFFAOYSA-N
MW478.58 g/mol
LogP6.13
Rot. Bonds6

About S-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate

S-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate (PubChem CID 140513971) has the molecular formula C25H29F3N2O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is S-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate
PubChem CID140513971
Molecular FormulaC25H29F3N2O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC NameS-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate
SMILESCC(=O)SC(NC(=O)N1CCCCC1c1ccc(F)cc1C)C(C)Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H29F3N2O2S/c1-15-11-19(26)7-8-22(15)23-6-4-5-9-30(23)25(32)29-24(33-17(3)31)16(2)10-18-12-20(27)14-21(28)13-18/h7-8,11-14,16,23-24H,4-6,9-10H2,1-3H3,(H,29,32)
InChIKeySGEQUQCYGDVLBA-UHFFFAOYSA-N
XLogP6.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-benzyl-4-(3-fluorophenyl)piperidine-1-carboxamide
CID 3230402
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 71855554
4-(3-fluorobenzyl)-N-isobutyl-1,3-dioxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 91920562
N-Benzyl-4-(3-fluorobenzyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide 1-oxide
CID 124073651
N-[2-benzylsulfanyl-1-(4-fluorophenyl)ethyl]acetamide
CID 135036263
N-[2-[(4-fluorophenyl)methylsulfanyl]-1-phenylethyl]acetamide
CID 135036468
N-benzhydryl-4-(isobutylsulfonyl)piperidine-1-carboxamide
CID 76148517
N-benzhydryl-4-(2-((ethylthio)methyl)pyrrolidin-1-yl)piperidine-1-carboxamide
CID 76148997
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 18552358
N-tert-butyl-4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxamide
CID 45976823
N-tert-butyl-4-[[2-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxamide
CID 46137477
5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71859200

Frequently Asked Questions

What is the IUPAC name of S-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate?
The IUPAC name of S-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate (CID 140513971) is S-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate.
What is the SMILES notation for S-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate?
The canonical SMILES for S-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate is CC(=O)SC(NC(=O)N1CCCCC1c1ccc(F)cc1C)C(C)Cc1cc(F)cc(F)c1.
What is the InChIKey of S-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate?
The InChIKey is SGEQUQCYGDVLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O2S/c1-15-11-19(26)7-8-22(15)23-6-4-5-9-30(23)25(32)29-24(33-17(3)31)16(2)10-18-12-20(27)14-21(28)13-18/h7-8,11-14,16,23-24H,4-6,9-10H2,1-3H3,(H,29,32).
What are the key properties of S-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate?
S-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate has a molecular weight of 478.58 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3,5-difluorophenyl)-1-[[2-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]amino]-2-methylpropyl] ethanethioate is sourced from PubChem (CID 140513971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).