tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate

C28H29F3N6O3 — CID 175581412

IUPACtert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C#N)=CN(CC#N)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)CC1
InChIInChI=1S/C28H29F3N6O3/c1-27(2,3)40-26(39)36-13-9-19(10-14-36)21(17-33)18-37(15-11-32)23-6-4-20(5-7-23)25(38)35-24-16-22(8-12-34-24)28(29,30)31/h4-8,12,16,18-19H,9-10,13-15H2,1-3H3,(H,34,35,38)
InChIKeyNSGFLLYTVFLCAI-UHFFFAOYSA-N
MW554.57 g/mol
LogP5.74
Rot. Bonds6

About tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate

tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate (PubChem CID 175581412) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate
PubChem CID175581412
Molecular FormulaC28H29F3N6O3
Molecular Weight554.57 g/mol
Exact Mass554.23
IUPAC Nametert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C#N)=CN(CC#N)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)CC1
InChIInChI=1S/C28H29F3N6O3/c1-27(2,3)40-26(39)36-13-9-19(10-14-36)21(17-33)18-37(15-11-32)23-6-4-20(5-7-23)25(38)35-24-16-22(8-12-34-24)28(29,30)31/h4-8,12,16,18-19H,9-10,13-15H2,1-3H3,(H,34,35,38)
InChIKeyNSGFLLYTVFLCAI-UHFFFAOYSA-N
XLogP5.74
TPSA122.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-cyano-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 59322302
tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate
CID 171780657
tert-butyl 2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865351
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118624388
tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 123323870
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
4-bromo-3-(1,1-difluoroethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 86727855
4-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623339
ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate
CID 155307440
[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid
CID 140853861
tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 118901067
tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate
CID 10863379

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate (CID 175581412) is tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(C#N)=CN(CC#N)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate?
The InChIKey is NSGFLLYTVFLCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3/c1-27(2,3)40-26(39)36-13-9-19(10-14-36)21(17-33)18-37(15-11-32)23-6-4-20(5-7-23)25(38)35-24-16-22(8-12-34-24)28(29,30)31/h4-8,12,16,18-19H,9-10,13-15H2,1-3H3,(H,34,35,38).
What are the key properties of tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate?
tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate has a molecular weight of 554.57 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 175581412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).