[1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate

C23H19F3N4O2 — CID 154694398

IUPAC[1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate
SMILESN#COC1=C(C(=O)NCc2ccc(C(F)(F)F)cc2)CN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C23H19F3N4O2/c24-23(25,26)19-6-4-16(5-7-19)12-29-22(31)20-14-30(9-8-21(20)32-15-28)13-18-3-1-2-17(10-18)11-27/h1-7,10H,8-9,12-14H2,(H,29,31)
InChIKeyCEIRNEBGILKBGB-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.85
Rot. Bonds6

About [1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate

[1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate (PubChem CID 154694398) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is [1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate.

Molecular Properties

Compound Name[1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate
PubChem CID154694398
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name[1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate
SMILESN#COC1=C(C(=O)NCc2ccc(C(F)(F)F)cc2)CN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C23H19F3N4O2/c24-23(25,26)19-6-4-16(5-7-19)12-29-22(31)20-14-30(9-8-21(20)32-15-28)13-18-3-1-2-17(10-18)11-27/h1-7,10H,8-9,12-14H2,(H,29,31)
InChIKeyCEIRNEBGILKBGB-UHFFFAOYSA-N
XLogP3.85
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 154694474
N-benzyl-7-[(3-cyanophenyl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
CID 134806201
1-[(3-cyanophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420163
N-[[6-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 46191383
2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 68772312
4-cyano-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 18291756
N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
CID 10289625
N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide
CID 107028201
3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 11249473
3-cyano-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 56765428
bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate)
CID 173172833
3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile
CID 165073075

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate?
The IUPAC name of [1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate (CID 154694398) is [1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate.
What is the SMILES notation for [1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate?
The canonical SMILES for [1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate is N#COC1=C(C(=O)NCc2ccc(C(F)(F)F)cc2)CN(Cc2cccc(C#N)c2)CC1.
What is the InChIKey of [1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate?
The InChIKey is CEIRNEBGILKBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c24-23(25,26)19-6-4-16(5-7-19)12-29-22(31)20-14-30(9-8-21(20)32-15-28)13-18-3-1-2-17(10-18)11-27/h1-7,10H,8-9,12-14H2,(H,29,31).
What are the key properties of [1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate?
[1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate has a molecular weight of 440.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate is sourced from PubChem (CID 154694398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).