N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide

C24H27F3N4O3 — CID 41244842

IUPACN'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide
SMILESC[C@H](CC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1)CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H27F3N4O3/c1-17(16-22(33)31-13-11-30(12-14-31)20-5-3-2-4-6-20)15-21(32)28-29-23(34)18-7-9-19(10-8-18)24(25,26)27/h2-10,17H,11-16H2,1H3,(H,28,32)(H,29,34)/t17-/m1/s1
InChIKeyYGBJMCOVIQGKOT-QGZVFWFLSA-N
MW476.50 g/mol
LogP3.23
Rot. Bonds6

About N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide

N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide (PubChem CID 41244842) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide.

Molecular Properties

Compound NameN'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide
PubChem CID41244842
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC NameN'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide
SMILESC[C@H](CC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1)CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H27F3N4O3/c1-17(16-22(33)31-13-11-30(12-14-31)20-5-3-2-4-6-20)15-21(32)28-29-23(34)18-7-9-19(10-8-18)24(25,26)27/h2-10,17H,11-16H2,1H3,(H,28,32)(H,29,34)/t17-/m1/s1
InChIKeyYGBJMCOVIQGKOT-QGZVFWFLSA-N
XLogP3.23
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate
CID 7317251
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9081766
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
N-[2-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 86969180
3-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113078078
4-(4-phenylpiperazine-1-carbonyl)-N-propan-2-ylbenzamide
CID 109043114
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
[4-(4-hydroxyphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 8779377
N-[1-oxo-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-2-yl]benzamide
CID 55586100
[1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate
CID 162555417
3,4,5-trimethoxy-N'-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]acetyl]benzohydrazide
CID 3971478
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid
CID 6736505

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide?
The IUPAC name of N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide (CID 41244842) is N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide.
What is the SMILES notation for N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide?
The canonical SMILES for N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide is C[C@H](CC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1)CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide?
The InChIKey is YGBJMCOVIQGKOT-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-17(16-22(33)31-13-11-30(12-14-31)20-5-3-2-4-6-20)15-21(32)28-29-23(34)18-7-9-19(10-8-18)24(25,26)27/h2-10,17H,11-16H2,1H3,(H,28,32)(H,29,34)/t17-/m1/s1.
What are the key properties of N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide?
N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide has a molecular weight of 476.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 41244842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).