2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C20H23F3IN5O — CID 111910776

IUPAC2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C20H22F3N5O.HI/c1-24-20(26-13-9-10-28(12-13)14-5-3-2-4-6-14)25-11-17(29)27-16-8-7-15(21)18(22)19(16)23;/h2-8,13H,9-12H2,1H3,(H,27,29)(H2,24,25,26);1H
InChIKeyBZMWWLODIJGQCO-UHFFFAOYSA-N
MW533.34 g/mol
LogP3.10
Rot. Bonds5

About 2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111910776) has the molecular formula C20H23F3IN5O and a molecular weight of 533.34 g/mol. Its IUPAC name is 2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID111910776
Molecular FormulaC20H23F3IN5O
Molecular Weight533.34 g/mol
Exact Mass533.09
IUPAC Name2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C20H22F3N5O.HI/c1-24-20(26-13-9-10-28(12-13)14-5-3-2-4-6-14)25-11-17(29)27-16-8-7-15(21)18(22)19(16)23;/h2-8,13H,9-12H2,1H3,(H,27,29)(H2,24,25,26);1H
InChIKeyBZMWWLODIJGQCO-UHFFFAOYSA-N
XLogP3.10
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.34
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111921102
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111909338
2-[[N-(1-acetylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 119133307
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111316484
2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 109458867
N,N-dimethyl-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide
CID 119149781
N-(2-methoxyethyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide
CID 111910035
2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 109464073
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111922227
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-prop-2-ynylguanidine
CID 111910545
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111910768
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Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111910776) is 2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is C/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is BZMWWLODIJGQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O.HI/c1-24-20(26-13-9-10-28(12-13)14-5-3-2-4-6-14)25-11-17(29)27-16-8-7-15(21)18(22)19(16)23;/h2-8,13H,9-12H2,1H3,(H,27,29)(H2,24,25,26);1H.
What are the key properties of 2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 533.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111910776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).