tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate

C21H26F4N4O2S — CID 157047571

IUPACtert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc3c2cc(C(N)=S)n3CC(F)(F)F)[C@@H](F)C1
InChIInChI=1S/C21H26F4N4O2S/c1-20(2,3)31-19(30)28-8-7-15(13(22)10-28)27-14-5-4-6-16-12(14)9-17(18(26)32)29(16)11-21(23,24)25/h4-6,9,13,15,27H,7-8,10-11H2,1-3H3,(H2,26,32)/t13-,15+/m0/s1
InChIKeyFYAFNJCXJNOKCZ-DZGCQCFKSA-N
MW474.52 g/mol
LogP4.60
Rot. Bonds4

About tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 157047571) has the molecular formula C21H26F4N4O2S and a molecular weight of 474.52 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate
PubChem CID157047571
Molecular FormulaC21H26F4N4O2S
Molecular Weight474.52 g/mol
Exact Mass474.17
IUPAC Nametert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc3c2cc(C(N)=S)n3CC(F)(F)F)[C@@H](F)C1
InChIInChI=1S/C21H26F4N4O2S/c1-20(2,3)31-19(30)28-8-7-15(13(22)10-28)27-14-5-4-6-16-12(14)9-17(18(26)32)29(16)11-21(23,24)25/h4-6,9,13,15,27H,7-8,10-11H2,1-3H3,(H2,26,32)/t13-,15+/m0/s1
InChIKeyFYAFNJCXJNOKCZ-DZGCQCFKSA-N
XLogP4.60
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
CID 166562419
4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
CID 157048025
tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
CID 165372947
tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate
CID 176523825
N-(3-fluoro-1-methylpiperidin-4-yl)-2-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712264
tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
CID 167457024
(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid
CID 175378672
4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
CID 157047819
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 175294908
[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate
CID 157047216
sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
CID 157047591
4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]amino]benzoic acid
CID 168958697

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate (CID 157047571) is tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc3c2cc(C(N)=S)n3CC(F)(F)F)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is FYAFNJCXJNOKCZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H26F4N4O2S/c1-20(2,3)31-19(30)28-8-7-15(13(22)10-28)27-14-5-4-6-16-12(14)9-17(18(26)32)29(16)11-21(23,24)25/h4-6,9,13,15,27H,7-8,10-11H2,1-3H3,(H2,26,32)/t13-,15+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 474.52 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 157047571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).