4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid

C24H25F3N2O4 — CID 141376619

IUPAC4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1(c2cc(F)cc(F)c2)Cc2c(F)cc(N3CCN(C(=O)O)CC3)cc2OC1=O
InChIInChI=1S/C24H25F3N2O4/c1-23(2,3)24(14-8-15(25)10-16(26)9-14)13-18-19(27)11-17(12-20(18)33-21(24)30)28-4-6-29(7-5-28)22(31)32/h8-12H,4-7,13H2,1-3H3,(H,31,32)
InChIKeyKJEVZZACLCOWOJ-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.35
Rot. Bonds2

About 4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid

4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid (PubChem CID 141376619) has the molecular formula C24H25F3N2O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid
PubChem CID141376619
Molecular FormulaC24H25F3N2O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1(c2cc(F)cc(F)c2)Cc2c(F)cc(N3CCN(C(=O)O)CC3)cc2OC1=O
InChIInChI=1S/C24H25F3N2O4/c1-23(2,3)24(14-8-15(25)10-16(26)9-14)13-18-19(27)11-17(12-20(18)33-21(24)30)28-4-6-29(7-5-28)22(31)32/h8-12H,4-7,13H2,1-3H3,(H,31,32)
InChIKeyKJEVZZACLCOWOJ-UHFFFAOYSA-N
XLogP4.35
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid
CID 155532694
N-(3-methylbut-2-enyl)-N-(4-methyl-2-oxochromen-7-yl)-3-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propanamide
CID 156016610
3-[4-(4-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbut-2-enyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 156021405
N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide
CID 71665698
N-(3-methylbut-2-enyl)-N-(4-methyl-2-oxochromen-7-yl)-3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide
CID 156015528
3-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-(3-methylbut-2-enyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 156015606
3-[4-(4-methylbenzoyl)piperazin-1-yl]-N-(3-methylbut-2-enyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 156018387
3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-(3-methylbut-2-enyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 156022027
7-(Diethylamino)-3-(2-fluorophenyl)chromen-2-one
CID 71659821
N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-2,3,4,5,6-pentafluorobenzamide
CID 53947536
2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350648
2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350679

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid (CID 141376619) is 4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid is CC(C)(C)C1(c2cc(F)cc(F)c2)Cc2c(F)cc(N3CCN(C(=O)O)CC3)cc2OC1=O.
What is the InChIKey of 4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid?
The InChIKey is KJEVZZACLCOWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4/c1-23(2,3)24(14-8-15(25)10-16(26)9-14)13-18-19(27)11-17(12-20(18)33-21(24)30)28-4-6-29(7-5-28)22(31)32/h8-12H,4-7,13H2,1-3H3,(H,31,32).
What are the key properties of 4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid?
4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid has a molecular weight of 462.47 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141376619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).