2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid

C26H24Cl2F7N3O4 — CID 20601151

IUPAC2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESCc1ccc(N2CC(CC(=O)O)(CC(=O)NCC(F)(F)C(F)(F)C(F)(F)F)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C26H24Cl2F7N3O4/c1-15-2-6-18(7-3-15)38-14-23(10-21(40)41,9-20(39)36-12-24(29,30)25(31,32)26(33,34)35)13-37(22(38)42)11-16-4-5-17(27)8-19(16)28/h2-8H,9-14H2,1H3,(H,36,39)(H,40,41)
InChIKeyGRTTZISJTVNRKM-UHFFFAOYSA-N
MW646.39 g/mol
LogP6.54
Rot. Bonds10

About 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid

2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 20601151) has the molecular formula C26H24Cl2F7N3O4 and a molecular weight of 646.39 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
PubChem CID20601151
Molecular FormulaC26H24Cl2F7N3O4
Molecular Weight646.39 g/mol
Exact Mass645.10
IUPAC Name2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESCc1ccc(N2CC(CC(=O)O)(CC(=O)NCC(F)(F)C(F)(F)C(F)(F)F)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C26H24Cl2F7N3O4/c1-15-2-6-18(7-3-15)38-14-23(10-21(40)41,9-20(39)36-12-24(29,30)25(31,32)26(33,34)35)13-37(22(38)42)11-16-4-5-17(27)8-19(16)28/h2-8H,9-14H2,1H3,(H,36,39)(H,40,41)
InChIKeyGRTTZISJTVNRKM-UHFFFAOYSA-N
XLogP6.54
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.39
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 20601151) is 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is Cc1ccc(N2CC(CC(=O)O)(CC(=O)NCC(F)(F)C(F)(F)C(F)(F)F)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1.
What is the InChIKey of 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
The InChIKey is GRTTZISJTVNRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F7N3O4/c1-15-2-6-18(7-3-15)38-14-23(10-21(40)41,9-20(39)36-12-24(29,30)25(31,32)26(33,34)35)13-37(22(38)42)11-16-4-5-17(27)8-19(16)28/h2-8H,9-14H2,1H3,(H,36,39)(H,40,41).
What are the key properties of 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 646.39 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 20601151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).