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

C24H24F3N3O4 — CID 122164697

IUPAC7-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(=O)oc2c1
InChIInChI=1S/C24H24F3N3O4/c1-29-7-9-30(10-8-29)14-16-3-5-17(12-20(16)24(25,26)27)28-22(31)19-11-15-4-6-18(33-2)13-21(15)34-23(19)32/h3-6,11-13H,7-10,14H2,1-2H3,(H,28,31)
InChIKeyBSZGUPCJNPMIDD-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.82
Rot. Bonds5

About 7-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide

7-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 122164697) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 7-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
PubChem CID122164697
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name7-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(=O)oc2c1
InChIInChI=1S/C24H24F3N3O4/c1-29-7-9-30(10-8-29)14-16-3-5-17(12-20(16)24(25,26)27)28-22(31)19-11-15-4-6-18(33-2)13-21(15)34-23(19)32/h3-6,11-13H,7-10,14H2,1-2H3,(H,28,31)
InChIKeyBSZGUPCJNPMIDD-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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Related Compounds

CID 10317514
CID 10317514
CID 11699482
CID 11699482
CID 122164700
CID 122164700
CID 10384998
CID 10384998
CID 1001344
CID 1001344
CID 10340492
CID 10340492
CID 71718754
CID 71718754
CID 11720625
CID 11720625
CID 42618010
CID 42618010
CID 42618024
CID 42618024
CID 122164694
CID 122164694
CID 122164695
CID 122164695

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 7-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide (CID 122164697) is 7-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 7-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 7-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide is COc1ccc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(=O)oc2c1.
What is the InChIKey of 7-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is BSZGUPCJNPMIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-29-7-9-30(10-8-29)14-16-3-5-17(12-20(16)24(25,26)27)28-22(31)19-11-15-4-6-18(33-2)13-21(15)34-23(19)32/h3-6,11-13H,7-10,14H2,1-2H3,(H,28,31).
What are the key properties of 7-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
7-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 7-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 122164697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).