tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate

C21H25F4N3O2S — CID 176523825

IUPACtert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc3c2CC(=C=S)N3CC(F)(F)F)[C@@H](F)C1
InChIInChI=1S/C21H25F4N3O2S/c1-20(2,3)30-19(29)27-8-7-17(15(22)10-27)26-16-5-4-6-18-14(16)9-13(11-31)28(18)12-21(23,24)25/h4-6,15,17,26H,7-10,12H2,1-3H3/t15-,17+/m0/s1
InChIKeyBSDOKVVJMIWBBE-DOTOQJQBSA-N
MW459.51 g/mol
LogP4.85
Rot. Bonds3

About tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate (PubChem CID 176523825) has the molecular formula C21H25F4N3O2S and a molecular weight of 459.51 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate
PubChem CID176523825
Molecular FormulaC21H25F4N3O2S
Molecular Weight459.51 g/mol
Exact Mass459.16
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc3c2CC(=C=S)N3CC(F)(F)F)[C@@H](F)C1
InChIInChI=1S/C21H25F4N3O2S/c1-20(2,3)30-19(29)27-8-7-17(15(22)10-27)26-16-5-4-6-18-14(16)9-13(11-31)28(18)12-21(23,24)25/h4-6,15,17,26H,7-10,12H2,1-3H3/t15-,17+/m0/s1
InChIKeyBSDOKVVJMIWBBE-DOTOQJQBSA-N
XLogP4.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 157047571
tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
CID 167457024
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)-3-fluoro-4-(2-methylhydrazinyl)piperidine-1-carboxylate
CID 170194480
[(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
benzyl 3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 170992869
tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate
CID 137481778
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468905
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate (CID 176523825) is tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc3c2CC(=C=S)N3CC(F)(F)F)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is BSDOKVVJMIWBBE-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H25F4N3O2S/c1-20(2,3)30-19(29)27-8-7-17(15(22)10-27)26-16-5-4-6-18-14(16)9-13(11-31)28(18)12-21(23,24)25/h4-6,15,17,26H,7-10,12H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 459.51 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 176523825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).