methyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate

C20H21F3N2O3 — CID 135065587

IUPACmethyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate
SMILESCOC(=O)C[C@](C)(Cc1ccccc1)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O3/c1-19(13-17(26)28-2,12-14-6-4-3-5-7-14)25-24-18(27)15-8-10-16(11-9-15)20(21,22)23/h3-11,25H,12-13H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyKJKOUKAKRUHYFF-IBGZPJMESA-N
MW394.39 g/mol
LogP3.50
Rot. Bonds7

About methyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate

methyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate (PubChem CID 135065587) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is methyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate
PubChem CID135065587
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Namemethyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate
SMILESCOC(=O)C[C@](C)(Cc1ccccc1)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O3/c1-19(13-17(26)28-2,12-14-6-4-3-5-7-14)25-24-18(27)15-8-10-16(11-9-15)20(21,22)23/h3-11,25H,12-13H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyKJKOUKAKRUHYFF-IBGZPJMESA-N
XLogP3.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.50
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

N'-tert-butyl-4-(trifluoromethyl)benzohydrazide
CID 141237629
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
N'-[4-(trifluoromethyl)benzoyl]furan-2-carbohydrazide
CID 4826998
benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 44557730
N-(2-phenylpropan-2-yl)-4-(trifluoromethyl)benzamide
CID 113091749
N-(2-phenylmethoxyphenyl)-4-(trifluoromethyl)benzamide
CID 141040203
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
CID 175394574
CID 175394574
methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid
CID 122033290
methyl (E)-5-phenyl-2-[4-(trifluoromethyl)phenyl]pent-2-enoate
CID 177485671

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate?
The IUPAC name of methyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate (CID 135065587) is methyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate.
What is the SMILES notation for methyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate?
The canonical SMILES for methyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate is COC(=O)C[C@](C)(Cc1ccccc1)NNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate?
The InChIKey is KJKOUKAKRUHYFF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-19(13-17(26)28-2,12-14-6-4-3-5-7-14)25-24-18(27)15-8-10-16(11-9-15)20(21,22)23/h3-11,25H,12-13H2,1-2H3,(H,24,27)/t19-/m0/s1.
What are the key properties of methyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate?
methyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate has a molecular weight of 394.39 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-methyl-4-phenyl-3-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]butanoate is sourced from PubChem (CID 135065587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).