N-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide

C23H25FN6O3 — CID 118020512

IUPACN-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)CC(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H25FN6O3/c1-4-29(23(33)19-13-15(2)5-10-20(19)30-25-11-12-26-30)16(3)14-21(31)27-28-22(32)17-6-8-18(24)9-7-17/h5-13,16H,4,14H2,1-3H3,(H,27,31)(H,28,32)/t16-/m0/s1
InChIKeyPDUYTJHCVKSZLJ-INIZCTEOSA-N
MW452.49 g/mol
LogP2.42
Rot. Bonds7

About N-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide

N-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide (PubChem CID 118020512) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is N-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
PubChem CID118020512
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC NameN-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)CC(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H25FN6O3/c1-4-29(23(33)19-13-15(2)5-10-20(19)30-25-11-12-26-30)16(3)14-21(31)27-28-22(32)17-6-8-18(24)9-7-17/h5-13,16H,4,14H2,1-3H3,(H,27,31)(H,28,32)/t16-/m0/s1
InChIKeyPDUYTJHCVKSZLJ-INIZCTEOSA-N
XLogP2.42
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?
The IUPAC name of N-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide (CID 118020512) is N-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide is CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)CC(=O)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?
The InChIKey is PDUYTJHCVKSZLJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-4-29(23(33)19-13-15(2)5-10-20(19)30-25-11-12-26-30)16(3)14-21(31)27-28-22(32)17-6-8-18(24)9-7-17/h5-13,16H,4,14H2,1-3H3,(H,27,31)(H,28,32)/t16-/m0/s1.
What are the key properties of N-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?
N-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide has a molecular weight of 452.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 118020512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).