tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

C25H29F3N6O3 — CID 137288538

IUPACtert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H29F3N6O3/c1-23(2,3)37-22(36)34-14-10-24(9-12-29,11-15-34)33-18-8-13-31-21(35)19(18)20(30)32-17-6-4-16(5-7-17)25(26,27)28/h4-8,13H,9-11,14-15H2,1-3H3,(H2,30,32)(H2,31,33,35)
InChIKeyVTEBQUBKWZIRPW-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.53
Rot. Bonds5

About tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 137288538) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID137288538
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H29F3N6O3/c1-23(2,3)37-22(36)34-14-10-24(9-12-29,11-15-34)33-18-8-13-31-21(35)19(18)20(30)32-17-6-4-16(5-7-17)25(26,27)28/h4-8,13H,9-11,14-15H2,1-3H3,(H2,30,32)(H2,31,33,35)
InChIKeyVTEBQUBKWZIRPW-UHFFFAOYSA-N
XLogP4.53
TPSA136.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

US9957264, Example 5-8
CID 146011731
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate
CID 137176651
tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate
CID 137176769
tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-5-fluorophenyl]methyl]carbamate
CID 137281897
4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137281905
4-(cyclohexylamino)-2-oxo-N'-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281975
4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281984
tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate
CID 137281991
N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282015
4-(methylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282042

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 137288538) is tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is VTEBQUBKWZIRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-23(2,3)37-22(36)34-14-10-24(9-12-29,11-15-34)33-18-8-13-31-21(35)19(18)20(30)32-17-6-4-16(5-7-17)25(26,27)28/h4-8,13H,9-11,14-15H2,1-3H3,(H2,30,32)(H2,31,33,35).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).