[1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

C25H29F2N3O3 — CID 74433292

IUPAC[1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESN/C(=N\Cc1cc(F)cc(F)c1)N1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C25H29F2N3O3/c26-20-12-17(13-21(27)14-20)15-29-24(28)30-11-10-22(16-30)33-23(31)25(32,19-8-4-5-9-19)18-6-2-1-3-7-18/h1-3,6-7,12-14,19,22,32H,4-5,8-11,15-16H2,(H2,28,29)
InChIKeyQEZKVMWYEVIZJH-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.47
Rot. Bonds6

About [1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

[1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 74433292) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is [1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID74433292
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Name[1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESN/C(=N\Cc1cc(F)cc(F)c1)N1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C25H29F2N3O3/c26-20-12-17(13-21(27)14-20)15-29-24(28)30-11-10-22(16-30)33-23(31)25(32,19-8-4-5-9-19)18-6-2-1-3-7-18/h1-3,6-7,12-14,19,22,32H,4-5,8-11,15-16H2,(H2,28,29)
InChIKeyQEZKVMWYEVIZJH-UHFFFAOYSA-N
XLogP3.47
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 25222214
[1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 74433275
4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide
CID 67243226
4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 25221644
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide
CID 25221075
(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396684
4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
CID 67242446
methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate
CID 67243984
(1-cyclohexylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396685
ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide
CID 175811913
[(3R)-1-methylpiperidin-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118984357

Frequently Asked Questions

What is the IUPAC name of [1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 74433292) is [1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is N/C(=N\Cc1cc(F)cc(F)c1)N1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of [1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is QEZKVMWYEVIZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c26-20-12-17(13-21(27)14-20)15-29-24(28)30-11-10-22(16-30)33-23(31)25(32,19-8-4-5-9-19)18-6-2-1-3-7-18/h1-3,6-7,12-14,19,22,32H,4-5,8-11,15-16H2,(H2,28,29).
What are the key properties of [1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
[1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 457.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 74433292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).