N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide

C18H22F3N3O5 — CID 55616710

IUPACN'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)C2CC(=O)N(CC(F)(F)F)C2)ccc1OC(C)C
InChIInChI=1S/C18H22F3N3O5/c1-10(2)29-13-5-4-11(6-14(13)28-3)16(26)22-23-17(27)12-7-15(25)24(8-12)9-18(19,20)21/h4-6,10,12H,7-9H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyRRDGAJSDCWVSLL-UHFFFAOYSA-N
MW417.38 g/mol
LogP1.65
Rot. Bonds6

About N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide

N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide (PubChem CID 55616710) has the molecular formula C18H22F3N3O5 and a molecular weight of 417.38 g/mol. Its IUPAC name is N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide
PubChem CID55616710
Molecular FormulaC18H22F3N3O5
Molecular Weight417.38 g/mol
Exact Mass417.15
IUPAC NameN'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)C2CC(=O)N(CC(F)(F)F)C2)ccc1OC(C)C
InChIInChI=1S/C18H22F3N3O5/c1-10(2)29-13-5-4-11(6-14(13)28-3)16(26)22-23-17(27)12-7-15(25)24(8-12)9-18(19,20)21/h4-6,10,12H,7-9H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyRRDGAJSDCWVSLL-UHFFFAOYSA-N
XLogP1.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196327
N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55543586
1-(2-ethoxyphenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 24553743
N-[(2,5-dimethoxyphenyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 42956888
N-(3-amino-4-methoxyphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119420226
N'-acetyl-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46656614
(3S)-N-[2-(2-methoxyphenyl)ethyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 35697948
N'-(4-ethoxy-3-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 46656734
(3R)-5-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95130119
N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-propylsulfonylpiperidine-2-carbohydrazide
CID 55997867
3-methoxy-N'-(4-methylsulfanylbenzoyl)-4-propan-2-yloxybenzohydrazide
CID 8621899
methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 55605186

Frequently Asked Questions

What is the IUPAC name of N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide?
The IUPAC name of N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide (CID 55616710) is N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide.
What is the SMILES notation for N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide?
The canonical SMILES for N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide is COc1cc(C(=O)NNC(=O)C2CC(=O)N(CC(F)(F)F)C2)ccc1OC(C)C.
What is the InChIKey of N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide?
The InChIKey is RRDGAJSDCWVSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O5/c1-10(2)29-13-5-4-11(6-14(13)28-3)16(26)22-23-17(27)12-7-15(25)24(8-12)9-18(19,20)21/h4-6,10,12H,7-9H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide?
N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide has a molecular weight of 417.38 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide is sourced from PubChem (CID 55616710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).