N-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

C24H25F3N4O3 — CID 10116333

IUPACN-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILES[H]/N=C(\N)c1cccc(CN(CC(F)(F)F)C(=O)C(=O)N2CCCC(c3ccccc3)CC2=O)c1
InChIInChI=1S/C24H25F3N4O3/c25-24(26,27)15-30(14-16-6-4-9-19(12-16)21(28)29)22(33)23(34)31-11-5-10-18(13-20(31)32)17-7-2-1-3-8-17/h1-4,6-9,12,18H,5,10-11,13-15H2,(H3,28,29)
InChIKeyUQRLSPMGHQIUBX-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.18
Rot. Bonds5

About N-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

N-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 10116333) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is N-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID10116333
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC NameN-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILES[H]/N=C(\N)c1cccc(CN(CC(F)(F)F)C(=O)C(=O)N2CCCC(c3ccccc3)CC2=O)c1
InChIInChI=1S/C24H25F3N4O3/c25-24(26,27)15-30(14-16-6-4-9-19(12-16)21(28)29)22(33)23(34)31-11-5-10-18(13-20(31)32)17-7-2-1-3-8-17/h1-4,6-9,12,18H,5,10-11,13-15H2,(H3,28,29)
InChIKeyUQRLSPMGHQIUBX-UHFFFAOYSA-N
XLogP3.18
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide
CID 10139522
N'-[(3-carbamimidoylphenyl)methyl]-N-[3-(methanesulfonamidomethyl)phenyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 10140917
3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide
CID 64566293
3-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207200
3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 63236274
3-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzenecarboximidamide
CID 102632464
3-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849
N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
CID 79152751
benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid
CID 70047293
3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide
CID 62966526
3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 66419318
3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid
CID 20637142

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 10116333) is N-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is [H]/N=C(\N)c1cccc(CN(CC(F)(F)F)C(=O)C(=O)N2CCCC(c3ccccc3)CC2=O)c1.
What is the InChIKey of N-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is UQRLSPMGHQIUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c25-24(26,27)15-30(14-16-6-4-9-19(12-16)21(28)29)22(33)23(34)31-11-5-10-18(13-20(31)32)17-7-2-1-3-8-17/h1-4,6-9,12,18H,5,10-11,13-15H2,(H3,28,29).
What are the key properties of N-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
N-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 474.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-(2-oxo-4-phenylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 10116333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).