2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid

C26H29FN2O2 — CID 58571289

IUPAC2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid
SMILESCC(C)N(Cc1ccc(-c2ccc(CN(C)CC(=O)O)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H29FN2O2/c1-19(2)29(25-14-12-24(27)13-15-25)17-21-6-10-23(11-7-21)22-8-4-20(5-9-22)16-28(3)18-26(30)31/h4-15,19H,16-18H2,1-3H3,(H,30,31)
InChIKeyLGWKXNCAFVVWPS-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.42
Rot. Bonds9

About 2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid

2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid (PubChem CID 58571289) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid
PubChem CID58571289
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Name2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid
SMILESCC(C)N(Cc1ccc(-c2ccc(CN(C)CC(=O)O)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H29FN2O2/c1-19(2)29(25-14-12-24(27)13-15-25)17-21-6-10-23(11-7-21)22-8-4-20(5-9-22)16-28(3)18-26(30)31/h4-15,19H,16-18H2,1-3H3,(H,30,31)
InChIKeyLGWKXNCAFVVWPS-UHFFFAOYSA-N
XLogP5.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid
CID 46199672
2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol
CID 66726745
2-[(4-hydroxyphenyl)methyl-methylamino]acetic acid
CID 65056465
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetic acid
CID 43386086
2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid
CID 98018398
2-[methyl-[3-[methyl-[(4-methylphenyl)methyl]amino]propyl]amino]acetic acid
CID 155421471
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
1-[(4-fluorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one
CID 60650439
2-[[4-[2-[(4-fluoro-N-propan-2-ylanilino)methyl]-2,3-dihydrothiophen-5-yl]phenyl]methyl-methylamino]ethanol
CID 70895087
N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide
CID 112985063
2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methylpropylcarbamoyl)acetamide
CID 9251733
N-[[(2S)-butan-2-yl]carbamoyl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 9251801

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid (CID 58571289) is 2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid is CC(C)N(Cc1ccc(-c2ccc(CN(C)CC(=O)O)cc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid?
The InChIKey is LGWKXNCAFVVWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2/c1-19(2)29(25-14-12-24(27)13-15-25)17-21-6-10-23(11-7-21)22-8-4-20(5-9-22)16-28(3)18-26(30)31/h4-15,19H,16-18H2,1-3H3,(H,30,31).
What are the key properties of 2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid?
2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid has a molecular weight of 420.53 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 58571289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).