7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide

C27H26F3N3O5S — CID 10650525

IUPAC7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide
SMILESCCN(CC)c1ccc2c(C(F)(F)F)c(C(=O)NCCN3C(=O)CC(Sc4ccccc4)C3=O)c(=O)oc2c1
InChIInChI=1S/C27H26F3N3O5S/c1-3-32(4-2)16-10-11-18-19(14-16)38-26(37)22(23(18)27(28,29)30)24(35)31-12-13-33-21(34)15-20(25(33)36)39-17-8-6-5-7-9-17/h5-11,14,20H,3-4,12-13,15H2,1-2H3,(H,31,35)
InChIKeyKKHWIWRXUQJLQJ-UHFFFAOYSA-N
MW561.58 g/mol
LogP4.31
Rot. Bonds9

About 7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide

7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide (PubChem CID 10650525) has the molecular formula C27H26F3N3O5S and a molecular weight of 561.58 g/mol. Its IUPAC name is 7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide.

Molecular Properties

Compound Name7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide
PubChem CID10650525
Molecular FormulaC27H26F3N3O5S
Molecular Weight561.58 g/mol
Exact Mass561.15
IUPAC Name7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide
SMILESCCN(CC)c1ccc2c(C(F)(F)F)c(C(=O)NCCN3C(=O)CC(Sc4ccccc4)C3=O)c(=O)oc2c1
InChIInChI=1S/C27H26F3N3O5S/c1-3-32(4-2)16-10-11-18-19(14-16)38-26(37)22(23(18)27(28,29)30)24(35)31-12-13-33-21(34)15-20(25(33)36)39-17-8-6-5-7-9-17/h5-11,14,20H,3-4,12-13,15H2,1-2H3,(H,31,35)
InChIKeyKKHWIWRXUQJLQJ-UHFFFAOYSA-N
XLogP4.31
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide?
The IUPAC name of 7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide (CID 10650525) is 7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide.
What is the SMILES notation for 7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide?
The canonical SMILES for 7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide is CCN(CC)c1ccc2c(C(F)(F)F)c(C(=O)NCCN3C(=O)CC(Sc4ccccc4)C3=O)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide?
The InChIKey is KKHWIWRXUQJLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5S/c1-3-32(4-2)16-10-11-18-19(14-16)38-26(37)22(23(18)27(28,29)30)24(35)31-12-13-33-21(34)15-20(25(33)36)39-17-8-6-5-7-9-17/h5-11,14,20H,3-4,12-13,15H2,1-2H3,(H,31,35).
What are the key properties of 7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide?
7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide has a molecular weight of 561.58 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide is sourced from PubChem (CID 10650525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).