1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide

C14H16F3N5O3 — CID 86917139

IUPAC1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide
SMILESCn1cccc1C(=O)NNC(=O)CC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C14H16F3N5O3/c1-21-6-3-4-9(21)11(24)20-19-10(23)8-13(25,14(15,16)17)12-18-5-7-22(12)2/h3-7,25H,8H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyUYLIECISODNERA-UHFFFAOYSA-N
MW359.31 g/mol
LogP0.36
Rot. Bonds4

About 1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide

1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide (PubChem CID 86917139) has the molecular formula C14H16F3N5O3 and a molecular weight of 359.31 g/mol. Its IUPAC name is 1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide
PubChem CID86917139
Molecular FormulaC14H16F3N5O3
Molecular Weight359.31 g/mol
Exact Mass359.12
IUPAC Name1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide
SMILESCn1cccc1C(=O)NNC(=O)CC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C14H16F3N5O3/c1-21-6-3-4-9(21)11(24)20-19-10(23)8-13(25,14(15,16)17)12-18-5-7-22(12)2/h3-7,25H,8H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyUYLIECISODNERA-UHFFFAOYSA-N
XLogP0.36
TPSA101.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide
CID 94798928
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 40795474
benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate
CID 51334948
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pentan-3-ylbutanamide
CID 134042880
(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
CID 94796321
N-(4,4-dimethylpentyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 111439436
(3R)-N-(4-ethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 94018160
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 134042876
(3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
CID 51930496
N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 51334843
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 94018177
N-(1-cyclopropylethyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 134042884

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide?
The IUPAC name of 1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide (CID 86917139) is 1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide.
What is the SMILES notation for 1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide?
The canonical SMILES for 1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide is Cn1cccc1C(=O)NNC(=O)CC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide?
The InChIKey is UYLIECISODNERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3/c1-21-6-3-4-9(21)11(24)20-19-10(23)8-13(25,14(15,16)17)12-18-5-7-22(12)2/h3-7,25H,8H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of 1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide?
1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide has a molecular weight of 359.31 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide is sourced from PubChem (CID 86917139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).