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

C23H22F3N3O3 — CID 122164700

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H22F3N3O3/c1-28-8-10-29(11-9-28)14-16-6-7-17(13-19(16)23(24,25)26)27-21(30)18-12-15-4-2-3-5-20(15)32-22(18)31/h2-7,12-13H,8-11,14H2,1H3,(H,27,30)
InChIKeyWVTVNRVVOREKRZ-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.81
Rot. Bonds4

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 122164700) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
PubChem CID122164700
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H22F3N3O3/c1-28-8-10-29(11-9-28)14-16-6-7-17(13-19(16)23(24,25)26)27-21(30)18-12-15-4-2-3-5-20(15)32-22(18)31/h2-7,12-13H,8-11,14H2,1H3,(H,27,30)
InChIKeyWVTVNRVVOREKRZ-UHFFFAOYSA-N
XLogP3.81
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-p-tolyl-2H-chromene-3-carboxamide
CID 599290
N-(3-Methylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 599289
N-(3,5-dimethylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724196
N-(4-fluorophenyl)-2-oxo-2H-chromene-3-carboxamide
CID 694612
2-oxo-N-phenyl-2H-chromene-3-carboxamide
CID 341782
N-(4-ethylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724200
N-(3,4-dimethylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724195
2-oxo-N-[3-(trifluoromethyl)phenyl]-2H-chromene-3-carboxamide
CID 680602
N-(2,4-Difluorophenyl)-2-oxo-2H-chromene-3-carboxamide
CID 599317
N-(2,3-dimethylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724194
2-oxo-N-[4-(propan-2-yl)phenyl]-2H-chromene-3-carboxamide
CID 724176
N-(3-fluorophenyl)-2-oxo-2H-chromene-3-carboxamide
CID 748372

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide (CID 122164700) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is WVTVNRVVOREKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-28-8-10-29(11-9-28)14-16-6-7-17(13-19(16)23(24,25)26)27-21(30)18-12-15-4-2-3-5-20(15)32-22(18)31/h2-7,12-13H,8-11,14H2,1H3,(H,27,30).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 122164700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).