2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid

C27H28FNO3 — CID 144778130

IUPAC2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(C3CCCC3)c2)c1F
InChIInChI=1S/C27H28FNO3/c28-27-21(16-29)9-5-10-24(27)23-13-18(12-22(14-23)19-6-1-2-7-19)17-32-25-11-4-3-8-20(25)15-26(30)31/h3-5,8-14,19H,1-2,6-7,15-17,29H2,(H,30,31)
InChIKeyPUFVYOYMBPFTGR-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.82
Rot. Bonds8

About 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid (PubChem CID 144778130) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid
PubChem CID144778130
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Name2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(C3CCCC3)c2)c1F
InChIInChI=1S/C27H28FNO3/c28-27-21(16-29)9-5-10-24(27)23-13-18(12-22(14-23)19-6-1-2-7-19)17-32-25-11-4-3-8-20(25)15-26(30)31/h3-5,8-14,19H,1-2,6-7,15-17,29H2,(H,30,31)
InChIKeyPUFVYOYMBPFTGR-UHFFFAOYSA-N
XLogP5.82
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid
CID 144778292
2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid
CID 121379553
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde
CID 144778227
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347699
2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid
CID 156570071
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid
CID 121347490
2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347404
2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]methoxy]phenyl]acetic acid;ethanol
CID 144778131
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde
CID 144778200
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid
CID 123891587
2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane
CID 156725320
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid
CID 121347488

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid (CID 144778130) is 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(C3CCCC3)c2)c1F.
What is the InChIKey of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid?
The InChIKey is PUFVYOYMBPFTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3/c28-27-21(16-29)9-5-10-24(27)23-13-18(12-22(14-23)19-6-1-2-7-19)17-32-25-11-4-3-8-20(25)15-26(30)31/h3-5,8-14,19H,1-2,6-7,15-17,29H2,(H,30,31).
What are the key properties of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid has a molecular weight of 433.52 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 144778130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).