[[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate

C18H16ClF4N9O4 — CID 87869227

IUPAC[[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(ON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1Cn1nnnc1CN1CCOCC1)C(F)(F)F
InChIInChI=1S/C18H16ClF4N9O4/c19-11-7-10(1-2-12(11)20)24-16(28-35-17(33)18(21,22)23)15-13(26-36-27-15)8-32-14(25-29-30-32)9-31-3-5-34-6-4-31/h1-2,7H,3-6,8-9H2,(H,24,28)
InChIKeyFIEVFZCQZSXPDN-UHFFFAOYSA-N
MW533.83 g/mol
LogP1.42
Rot. Bonds6

About [[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate

[[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87869227) has the molecular formula C18H16ClF4N9O4 and a molecular weight of 533.83 g/mol. Its IUPAC name is [[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
PubChem CID87869227
Molecular FormulaC18H16ClF4N9O4
Molecular Weight533.83 g/mol
Exact Mass533.09
IUPAC Name[[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(ON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1Cn1nnnc1CN1CCOCC1)C(F)(F)F
InChIInChI=1S/C18H16ClF4N9O4/c19-11-7-10(1-2-12(11)20)24-16(28-35-17(33)18(21,22)23)15-13(26-36-27-15)8-32-14(25-29-30-32)9-31-3-5-34-6-4-31/h1-2,7H,3-6,8-9H2,(H,24,28)
InChIKeyFIEVFZCQZSXPDN-UHFFFAOYSA-N
XLogP1.42
TPSA145.68 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.83
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (CID 87869227) is [[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is O=C(ON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1Cn1nnnc1CN1CCOCC1)C(F)(F)F.
What is the InChIKey of [[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is FIEVFZCQZSXPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N9O4/c19-11-7-10(1-2-12(11)20)24-16(28-35-17(33)18(21,22)23)15-13(26-36-27-15)8-32-14(25-29-30-32)9-31-3-5-34-6-4-31/h1-2,7H,3-6,8-9H2,(H,24,28).
What are the key properties of [[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?
[[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 533.83 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87869227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).