amino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate

C21H15Cl2FN4O3 — CID 148521565

IUPACamino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate
SMILES[H]/N=C(\ON)c1ccc(C(=O)Cc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C21H15Cl2FN4O3/c22-13-3-1-11(16(9-13)21(30)28-19-6-4-14(23)10-27-19)8-18(29)15-5-2-12(7-17(15)24)20(25)31-26/h1-7,9-10,25H,8,26H2,(H,27,28,30)/b25-20-
InChIKeyMOMVBSAIYGQIHF-QQTULTPQSA-N
MW461.28 g/mol
LogP4.42
Rot. Bonds6

About amino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate

amino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate (PubChem CID 148521565) has the molecular formula C21H15Cl2FN4O3 and a molecular weight of 461.28 g/mol. Its IUPAC name is amino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate.

Molecular Properties

Compound Nameamino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate
PubChem CID148521565
Molecular FormulaC21H15Cl2FN4O3
Molecular Weight461.28 g/mol
Exact Mass460.05
IUPAC Nameamino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate
SMILES[H]/N=C(\ON)c1ccc(C(=O)Cc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C21H15Cl2FN4O3/c22-13-3-1-11(16(9-13)21(30)28-19-6-4-14(23)10-27-19)8-18(29)15-5-2-12(7-17(15)24)20(25)31-26/h1-7,9-10,25H,8,26H2,(H,27,28,30)/b25-20-
InChIKeyMOMVBSAIYGQIHF-QQTULTPQSA-N
XLogP4.42
TPSA118.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.28
LogP ≤ 54.42
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate?
The IUPAC name of amino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate (CID 148521565) is amino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate.
What is the SMILES notation for amino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate?
The canonical SMILES for amino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate is [H]/N=C(\ON)c1ccc(C(=O)Cc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of amino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate?
The InChIKey is MOMVBSAIYGQIHF-QQTULTPQSA-N. The full InChI is InChI=1S/C21H15Cl2FN4O3/c22-13-3-1-11(16(9-13)21(30)28-19-6-4-14(23)10-27-19)8-18(29)15-5-2-12(7-17(15)24)20(25)31-26/h1-7,9-10,25H,8,26H2,(H,27,28,30)/b25-20-.
What are the key properties of amino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate?
amino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate has a molecular weight of 461.28 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate is sourced from PubChem (CID 148521565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).