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

C22H23F3N6O3 — CID 137288559

IUPACmethyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F3N6O3/c1-34-20(33)31-12-8-21(7-10-26,9-13-31)30-16-6-11-28-19(32)17(16)18(27)29-15-4-2-14(3-5-15)22(23,24)25/h2-6,11H,7-9,12-13H2,1H3,(H2,27,29)(H2,28,30,32)
InChIKeyPMKWHARELSQYAT-UHFFFAOYSA-N
MW476.46 g/mol
LogP3.36
Rot. Bonds5

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

methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 137288559) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID137288559
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Namemethyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F3N6O3/c1-34-20(33)31-12-8-21(7-10-26,9-13-31)30-16-6-11-28-19(32)17(16)18(27)29-15-4-2-14(3-5-15)22(23,24)25/h2-6,11H,7-9,12-13H2,1H3,(H2,27,29)(H2,28,30,32)
InChIKeyPMKWHARELSQYAT-UHFFFAOYSA-N
XLogP3.36
TPSA136.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 137288559) is methyl 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 methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is PMKWHARELSQYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3/c1-34-20(33)31-12-8-21(7-10-26,9-13-31)30-16-6-11-28-19(32)17(16)18(27)29-15-4-2-14(3-5-15)22(23,24)25/h2-6,11H,7-9,12-13H2,1H3,(H2,27,29)(H2,28,30,32).
What are the key properties of methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 476.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).