[carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate

C22H19ClFN3O4 — CID 87532820

IUPAC[carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate
SMILESCOc1ccc(Cc2ccc(N(OC(C)=O)C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H19ClFN3O4/c1-13(28)31-27(22(25)29)19-9-6-14(12-26-19)10-16-7-8-18(30-2)20(21(16)24)15-4-3-5-17(23)11-15/h3-9,11-12H,10H2,1-2H3,(H2,25,29)
InChIKeyPNIXYKQVVHZGIO-UHFFFAOYSA-N
MW443.86 g/mol
LogP4.50
Rot. Bonds5

About [carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate

[carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate (PubChem CID 87532820) has the molecular formula C22H19ClFN3O4 and a molecular weight of 443.86 g/mol. Its IUPAC name is [carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate.

Molecular Properties

Compound Name[carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate
PubChem CID87532820
Molecular FormulaC22H19ClFN3O4
Molecular Weight443.86 g/mol
Exact Mass443.10
IUPAC Name[carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate
SMILESCOc1ccc(Cc2ccc(N(OC(C)=O)C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H19ClFN3O4/c1-13(28)31-27(22(25)29)19-9-6-14(12-26-19)10-16-7-8-18(30-2)20(21(16)24)15-4-3-5-17(23)11-15/h3-9,11-12H,10H2,1-2H3,(H2,25,29)
InChIKeyPNIXYKQVVHZGIO-UHFFFAOYSA-N
XLogP4.50
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate?
The IUPAC name of [carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate (CID 87532820) is [carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate.
What is the SMILES notation for [carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate?
The canonical SMILES for [carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate is COc1ccc(Cc2ccc(N(OC(C)=O)C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of [carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate?
The InChIKey is PNIXYKQVVHZGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O4/c1-13(28)31-27(22(25)29)19-9-6-14(12-26-19)10-16-7-8-18(30-2)20(21(16)24)15-4-3-5-17(23)11-15/h3-9,11-12H,10H2,1-2H3,(H2,25,29).
What are the key properties of [carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate?
[carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate has a molecular weight of 443.86 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino] acetate is sourced from PubChem (CID 87532820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).