2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide

C21H24F3N5O — CID 167286842

IUPAC2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide
SMILESCN(N)/N=C(\N)c1ccc(C(C(=O)Nc2cccc(F)c2)C2CCC(F)(F)C2)cc1
InChIInChI=1S/C21H24F3N5O/c1-29(26)28-19(25)14-7-5-13(6-8-14)18(15-9-10-21(23,24)12-15)20(30)27-17-4-2-3-16(22)11-17/h2-8,11,15,18H,9-10,12,26H2,1H3,(H2,25,28)(H,27,30)
InChIKeyDAIPRYOECYNETI-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.41
Rot. Bonds6

About 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide

2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide (PubChem CID 167286842) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide
PubChem CID167286842
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide
SMILESCN(N)/N=C(\N)c1ccc(C(C(=O)Nc2cccc(F)c2)C2CCC(F)(F)C2)cc1
InChIInChI=1S/C21H24F3N5O/c1-29(26)28-19(25)14-7-5-13(6-8-14)18(15-9-10-21(23,24)12-15)20(30)27-17-4-2-3-16(22)11-17/h2-8,11,15,18H,9-10,12,26H2,1H3,(H2,25,28)(H,27,30)
InChIKeyDAIPRYOECYNETI-UHFFFAOYSA-N
XLogP3.41
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 8676303
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N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
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(2R)-N-(3-fluorophenyl)-2-phenylpropanamide
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N-(3-fluorophenyl)-2-phenylpropanamide
CID 70678315
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
1-(3-fluoroanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752284
2-(3-aminophenyl)-N-(3-fluorophenyl)propanamide
CID 106590704
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
2-amino-N-(3-fluorophenyl)-1-methylcyclopentane-1-carboxamide
CID 82765588
N-(3-fluorophenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]acetamide
CID 8846327

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide (CID 167286842) is 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide is CN(N)/N=C(\N)c1ccc(C(C(=O)Nc2cccc(F)c2)C2CCC(F)(F)C2)cc1.
What is the InChIKey of 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide?
The InChIKey is DAIPRYOECYNETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-29(26)28-19(25)14-7-5-13(6-8-14)18(15-9-10-21(23,24)12-15)20(30)27-17-4-2-3-16(22)11-17/h2-8,11,15,18H,9-10,12,26H2,1H3,(H2,25,28)(H,27,30).
What are the key properties of 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide?
2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide has a molecular weight of 419.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 167286842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).