[1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid

C23H24FN2O4P — CID 87354168

IUPAC[1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(C)(F)c1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIInChI=1S/C23H24FN2O4P/c1-3-30-31(28,29)23(2,24)19-12-9-17(10-13-19)22(27)26-21-15-18(11-14-20(21)25)16-7-5-4-6-8-16/h4-15H,3,25H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyOJXZACQGGQHKHK-UHFFFAOYSA-N
MW442.43 g/mol
LogP5.55
Rot. Bonds7

About [1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid

[1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid (PubChem CID 87354168) has the molecular formula C23H24FN2O4P and a molecular weight of 442.43 g/mol. Its IUPAC name is [1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid
PubChem CID87354168
Molecular FormulaC23H24FN2O4P
Molecular Weight442.43 g/mol
Exact Mass442.15
IUPAC Name[1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(C)(F)c1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIInChI=1S/C23H24FN2O4P/c1-3-30-31(28,29)23(2,24)19-12-9-17(10-13-19)22(27)26-21-15-18(11-14-20(21)25)16-7-5-4-6-8-16/h4-15H,3,25H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyOJXZACQGGQHKHK-UHFFFAOYSA-N
XLogP5.55
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-5-phenylphenyl)-4-[[ethoxy(methyl)phosphoryl]methyl]benzamide
CID 25013304
[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]phosphonic acid
CID 69002653
[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl-methylcarbamic acid
CID 68778186
N-(2-amino-5-phenylphenyl)-4-methoxybenzamide;N-methylmethanamine
CID 66894745
N-(2-amino-5-phenylphenyl)-4-propan-2-ylbenzamide
CID 126707746
[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl N-ethylcarbamate
CID 91362734
methyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25032862
N-(2-amino-5-phenylphenyl)-4-[(2-methylpropylamino)methyl]benzamide
CID 25158263
N-(2-amino-5-phenylphenyl)-4-azidobenzamide
CID 62706003
N-(2-amino-5-phenylphenyl)-4-[[2-dimethylphosphanylethyl(propanoyl)amino]methyl]benzamide
CID 143614079
N-(2-amino-5-phenylphenyl)-4-[(2-methylpropanoylamino)methyl]benzamide
CID 25156529
N-(2-amino-5-phenylphenyl)-4-(3-oxo-4-phenylbutyl)benzamide
CID 59627328

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid?
The IUPAC name of [1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid (CID 87354168) is [1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid.
What is the SMILES notation for [1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid?
The canonical SMILES for [1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid is CCOP(=O)(O)C(C)(F)c1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1.
What is the InChIKey of [1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid?
The InChIKey is OJXZACQGGQHKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN2O4P/c1-3-30-31(28,29)23(2,24)19-12-9-17(10-13-19)22(27)26-21-15-18(11-14-20(21)25)16-7-5-4-6-8-16/h4-15H,3,25H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of [1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid?
[1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid has a molecular weight of 442.43 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]-1-fluoroethyl]-ethoxyphosphinic acid is sourced from PubChem (CID 87354168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).