[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate

C20H18F3N5O2 — CID 138514879

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate
SMILES[H]/N=C(\CCC(F)(F)F)O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)11-10-15(24)30-19(25)28-17-18(29)26-14-9-5-4-8-13(14)16(27-17)12-6-2-1-3-7-12/h1-9,17,24H,10-11H2,(H2,25,28)(H,26,29)/b24-15+
InChIKeyPIHKDCWDQSVRPN-BUVRLJJBSA-N
MW417.39 g/mol
LogP3.45
Rot. Bonds4

About [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate (PubChem CID 138514879) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate
PubChem CID138514879
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate
SMILES[H]/N=C(\CCC(F)(F)F)O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)11-10-15(24)30-19(25)28-17-18(29)26-14-9-5-4-8-13(14)16(27-17)12-6-2-1-3-7-12/h1-9,17,24H,10-11H2,(H2,25,28)(H,26,29)/b24-15+
InChIKeyPIHKDCWDQSVRPN-BUVRLJJBSA-N
XLogP3.45
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate (CID 138514879) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate is [H]/N=C(\CCC(F)(F)F)O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate?
The InChIKey is PIHKDCWDQSVRPN-BUVRLJJBSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c21-20(22,23)11-10-15(24)30-19(25)28-17-18(29)26-14-9-5-4-8-13(14)16(27-17)12-6-2-1-3-7-12/h1-9,17,24H,10-11H2,(H2,25,28)(H,26,29)/b24-15+.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate has a molecular weight of 417.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4,4,4-trifluorobutanimidate is sourced from PubChem (CID 138514879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).