8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide

C24H24F3N3O4 — CID 122164694

IUPAC8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(=O)oc12
InChIInChI=1S/C24H24F3N3O4/c1-29-8-10-30(11-9-29)14-16-6-7-17(13-19(16)24(25,26)27)28-22(31)18-12-15-4-3-5-20(33-2)21(15)34-23(18)32/h3-7,12-13H,8-11,14H2,1-2H3,(H,28,31)
InChIKeyPKUGBAMRBGKIMO-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.82
Rot. Bonds5

About 8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide

8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 122164694) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
PubChem CID122164694
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(=O)oc12
InChIInChI=1S/C24H24F3N3O4/c1-29-8-10-30(11-9-29)14-16-6-7-17(13-19(16)24(25,26)27)28-22(31)18-12-15-4-3-5-20(33-2)21(15)34-23(18)32/h3-7,12-13H,8-11,14H2,1-2H3,(H,28,31)
InChIKeyPKUGBAMRBGKIMO-UHFFFAOYSA-N
XLogP3.82
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide (CID 122164694) is 8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(=O)oc12.
What is the InChIKey of 8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is PKUGBAMRBGKIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-29-8-10-30(11-9-29)14-16-6-7-17(13-19(16)24(25,26)27)28-22(31)18-12-15-4-3-5-20(33-2)21(15)34-23(18)32/h3-7,12-13H,8-11,14H2,1-2H3,(H,28,31).
What are the key properties of 8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 122164694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).