methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate

C22H24ClFN4O5 — CID 76820973

IUPACmethyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate
SMILESCOC(=O)CN1C(=O)NC(Nc2ccc(OC(C)C)c(F)c2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H24ClFN4O5/c1-13(2)33-18-9-8-16(10-17(18)24)25-20-26-21(30)28(12-19(29)32-3)22(31)27(20)11-14-4-6-15(23)7-5-14/h4-10,13,20,25H,11-12H2,1-3H3,(H,26,30)
InChIKeyPHFXLRGOPYRBKR-UHFFFAOYSA-N
MW478.91 g/mol
LogP3.78
Rot. Bonds8

About methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate

methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate (PubChem CID 76820973) has the molecular formula C22H24ClFN4O5 and a molecular weight of 478.91 g/mol. Its IUPAC name is methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate
PubChem CID76820973
Molecular FormulaC22H24ClFN4O5
Molecular Weight478.91 g/mol
Exact Mass478.14
IUPAC Namemethyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate
SMILESCOC(=O)CN1C(=O)NC(Nc2ccc(OC(C)C)c(F)c2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H24ClFN4O5/c1-13(2)33-18-9-8-16(10-17(18)24)25-20-26-21(30)28(12-19(29)32-3)22(31)27(20)11-14-4-6-15(23)7-5-14/h4-10,13,20,25H,11-12H2,1-3H3,(H,26,30)
InChIKeyPHFXLRGOPYRBKR-UHFFFAOYSA-N
XLogP3.78
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate (CID 76820973) is methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate is COC(=O)CN1C(=O)NC(Nc2ccc(OC(C)C)c(F)c2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate?
The InChIKey is PHFXLRGOPYRBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O5/c1-13(2)33-18-9-8-16(10-17(18)24)25-20-26-21(30)28(12-19(29)32-3)22(31)27(20)11-14-4-6-15(23)7-5-14/h4-10,13,20,25H,11-12H2,1-3H3,(H,26,30).
What are the key properties of methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate?
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate has a molecular weight of 478.91 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazinan-1-yl]acetate is sourced from PubChem (CID 76820973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).