[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone

C23H26F3N3O3 — CID 137480207

IUPAC[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone
SMILESNC1(CO)CCN(C(=O)c2ccc(/C(=N/OCCCc3ccccc3)C(F)(F)F)cc2)C1
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)20(28-32-14-4-7-17-5-2-1-3-6-17)18-8-10-19(11-9-18)21(31)29-13-12-22(27,15-29)16-30/h1-3,5-6,8-11,30H,4,7,12-16,27H2/b28-20-
InChIKeyHEIPFUJUHNKKAQ-RRAHZORUSA-N
MW449.47 g/mol
LogP3.14
Rot. Bonds8

About [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone

[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone (PubChem CID 137480207) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone.

Molecular Properties

Compound Name[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone
PubChem CID137480207
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone
SMILESNC1(CO)CCN(C(=O)c2ccc(/C(=N/OCCCc3ccccc3)C(F)(F)F)cc2)C1
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)20(28-32-14-4-7-17-5-2-1-3-6-17)18-8-10-19(11-9-18)21(31)29-13-12-22(27,15-29)16-30/h1-3,5-6,8-11,30H,4,7,12-16,27H2/b28-20-
InChIKeyHEIPFUJUHNKKAQ-RRAHZORUSA-N
XLogP3.14
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
CID 137496633
[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
CID 137496637
[(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate
CID 162533533
[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone
CID 137480216
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone
CID 137481237
[4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate
CID 152670131
4-phenyl-1-(3-phenylpropanoyl)-N'-(3-phenylpropoxy)piperidine-4-carboximidamide
CID 142821488
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
2-(3-phenylpropyl)-8-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72925497
4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 55831039
1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 42393004
1'-(4-chlorobenzoyl)-1-(2-phenylethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 134788843

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone?
The IUPAC name of [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone (CID 137480207) is [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone.
What is the SMILES notation for [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone?
The canonical SMILES for [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone is NC1(CO)CCN(C(=O)c2ccc(/C(=N/OCCCc3ccccc3)C(F)(F)F)cc2)C1.
What is the InChIKey of [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone?
The InChIKey is HEIPFUJUHNKKAQ-RRAHZORUSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c24-23(25,26)20(28-32-14-4-7-17-5-2-1-3-6-17)18-8-10-19(11-9-18)21(31)29-13-12-22(27,15-29)16-30/h1-3,5-6,8-11,30H,4,7,12-16,27H2/b28-20-.
What are the key properties of [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone?
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone has a molecular weight of 449.47 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone is sourced from PubChem (CID 137480207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).