5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide

C20H16F6N4O5 — CID 3547370

IUPAC5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide
SMILESO=C(CCCC(=O)Nc1ccc([N+](=O)[O-])cc1)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N4O5/c21-19(22,23)12-8-11(9-13(10-12)20(24,25)26)18(33)29-28-17(32)3-1-2-16(31)27-14-4-6-15(7-5-14)30(34)35/h4-10H,1-3H2,(H,27,31)(H,28,32)(H,29,33)
InChIKeyFOJRZDSIBUKPSA-UHFFFAOYSA-N
MW506.36 g/mol
LogP4.20
Rot. Bonds7

About 5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide

5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide (PubChem CID 3547370) has the molecular formula C20H16F6N4O5 and a molecular weight of 506.36 g/mol. Its IUPAC name is 5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide.

Molecular Properties

Compound Name5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide
PubChem CID3547370
Molecular FormulaC20H16F6N4O5
Molecular Weight506.36 g/mol
Exact Mass506.10
IUPAC Name5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide
SMILESO=C(CCCC(=O)Nc1ccc([N+](=O)[O-])cc1)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N4O5/c21-19(22,23)12-8-11(9-13(10-12)20(24,25)26)18(33)29-28-17(32)3-1-2-16(31)27-14-4-6-15(7-5-14)30(34)35/h4-10H,1-3H2,(H,27,31)(H,28,32)(H,29,33)
InChIKeyFOJRZDSIBUKPSA-UHFFFAOYSA-N
XLogP4.20
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide
CID 120605377
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide
CID 46225306
4-chloro-N-(4-nitrophenyl)butanamide
CID 4586248
N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126231349
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4926283
1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone
CID 162413850
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312
4-nitro-N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]benzohydrazide
CID 27678295

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide?
The IUPAC name of 5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide (CID 3547370) is 5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide.
What is the SMILES notation for 5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide?
The canonical SMILES for 5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide is O=C(CCCC(=O)Nc1ccc([N+](=O)[O-])cc1)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide?
The InChIKey is FOJRZDSIBUKPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O5/c21-19(22,23)12-8-11(9-13(10-12)20(24,25)26)18(33)29-28-17(32)3-1-2-16(31)27-14-4-6-15(7-5-14)30(34)35/h4-10H,1-3H2,(H,27,31)(H,28,32)(H,29,33).
What are the key properties of 5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide?
5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide has a molecular weight of 506.36 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide is sourced from PubChem (CID 3547370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).