(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide

C20H20F3N3O2 — CID 95247764

IUPAC(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide
SMILESCc1ccc(CN2C[C@@H](C(=O)NNc3ccccc3C(F)(F)F)CC2=O)cc1
InChIInChI=1S/C20H20F3N3O2/c1-13-6-8-14(9-7-13)11-26-12-15(10-18(26)27)19(28)25-24-17-5-3-2-4-16(17)20(21,22)23/h2-9,15,24H,10-12H2,1H3,(H,25,28)/t15-/m0/s1
InChIKeyPLAXPHPXMOQWKF-HNNXBMFYSA-N
MW391.39 g/mol
LogP3.51
Rot. Bonds5

About (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide

(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide (PubChem CID 95247764) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide
PubChem CID95247764
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide
SMILESCc1ccc(CN2C[C@@H](C(=O)NNc3ccccc3C(F)(F)F)CC2=O)cc1
InChIInChI=1S/C20H20F3N3O2/c1-13-6-8-14(9-7-13)11-26-12-15(10-18(26)27)19(28)25-24-17-5-3-2-4-16(17)20(21,22)23/h2-9,15,24H,10-12H2,1H3,(H,25,28)/t15-/m0/s1
InChIKeyPLAXPHPXMOQWKF-HNNXBMFYSA-N
XLogP3.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-1-(pyridin-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113184135
N-(2-benzylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 42904791
1-[(2-fluorophenyl)methyl]-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113183477
1-[(4-methylphenyl)methyl]-5-oxo-N-[2-(phenoxymethyl)phenyl]pyrrolidine-3-carboxamide
CID 167901703
(3S)-N'-(4-fluorobenzoyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbohydrazide
CID 2460845
1-benzyl-N-(2-tert-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17396518
(3S)-1-[(4-fluorophenyl)methyl]-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 35767596
3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 50928066
N'-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1H-pyrrole-2-carbohydrazide
CID 78814266
N-(2-amino-2-phenylethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 119528368
N-[(4-methylphenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46489423
(3S)-N-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7733138

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide?
The IUPAC name of (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide (CID 95247764) is (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide.
What is the SMILES notation for (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide?
The canonical SMILES for (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide is Cc1ccc(CN2C[C@@H](C(=O)NNc3ccccc3C(F)(F)F)CC2=O)cc1.
What is the InChIKey of (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide?
The InChIKey is PLAXPHPXMOQWKF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-13-6-8-14(9-7-13)11-26-12-15(10-18(26)27)19(28)25-24-17-5-3-2-4-16(17)20(21,22)23/h2-9,15,24H,10-12H2,1H3,(H,25,28)/t15-/m0/s1.
What are the key properties of (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide?
(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide has a molecular weight of 391.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide is sourced from PubChem (CID 95247764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).