tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate

C25H31F2N3O3S — CID 142366256

IUPACtert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate
SMILESCc1cc(-c2cccc(F)c2)cc(C(=O)NNSCC2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C25H31F2N3O3S/c1-16-12-19(18-6-5-7-20(26)13-18)14-21(22(16)27)23(31)28-29-34-15-17-8-10-30(11-9-17)24(32)33-25(2,3)4/h5-7,12-14,17,29H,8-11,15H2,1-4H3,(H,28,31)
InChIKeyXCDSIOLSDRHUTJ-UHFFFAOYSA-N
MW491.60 g/mol
LogP5.47
Rot. Bonds6

About tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 142366256) has the molecular formula C25H31F2N3O3S and a molecular weight of 491.60 g/mol. Its IUPAC name is tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate
PubChem CID142366256
Molecular FormulaC25H31F2N3O3S
Molecular Weight491.60 g/mol
Exact Mass491.21
IUPAC Nametert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate
SMILESCc1cc(-c2cccc(F)c2)cc(C(=O)NNSCC2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C25H31F2N3O3S/c1-16-12-19(18-6-5-7-20(26)13-18)14-21(22(16)27)23(31)28-29-34-15-17-8-10-30(11-9-17)24(32)33-25(2,3)4/h5-7,12-14,17,29H,8-11,15H2,1-4H3,(H,28,31)
InChIKeyXCDSIOLSDRHUTJ-UHFFFAOYSA-N
XLogP5.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate
CID 142366186
tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate
CID 163697266
tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate
CID 167611676
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
CID 134581327
tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate
CID 149359245
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]piperidine-1-carboxylate
CID 178149670
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate (CID 142366256) is tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate is Cc1cc(-c2cccc(F)c2)cc(C(=O)NNSCC2CCN(C(=O)OC(C)(C)C)CC2)c1F.
What is the InChIKey of tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is XCDSIOLSDRHUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O3S/c1-16-12-19(18-6-5-7-20(26)13-18)14-21(22(16)27)23(31)28-29-34-15-17-8-10-30(11-9-17)24(32)33-25(2,3)4/h5-7,12-14,17,29H,8-11,15H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 491.60 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 142366256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).