cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate

C27H28FN3O4 — CID 71140506

IUPACcyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(OCC(=O)OCC2CCCC2)c1
InChIInChI=1S/C27H28FN3O4/c28-24-15-30-11-10-25(24)31-27(33)20-8-9-21(14-29)23(13-20)19-6-3-7-22(12-19)34-17-26(32)35-16-18-4-1-2-5-18/h3,6-13,15,18H,1-2,4-5,14,16-17,29H2,(H,30,31,33)
InChIKeyKNGWUIMNQKEFKZ-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.71
Rot. Bonds9

About cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate

cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate (PubChem CID 71140506) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Namecyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate
PubChem CID71140506
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Namecyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(OCC(=O)OCC2CCCC2)c1
InChIInChI=1S/C27H28FN3O4/c28-24-15-30-11-10-25(24)31-27(33)20-8-9-21(14-29)23(13-20)19-6-3-7-22(12-19)34-17-26(32)35-16-18-4-1-2-5-18/h3,6-13,15,18H,1-2,4-5,14,16-17,29H2,(H,30,31,33)
InChIKeyKNGWUIMNQKEFKZ-UHFFFAOYSA-N
XLogP4.71
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate?
The IUPAC name of cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate (CID 71140506) is cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate.
What is the SMILES notation for cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate?
The canonical SMILES for cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(OCC(=O)OCC2CCCC2)c1.
What is the InChIKey of cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate?
The InChIKey is KNGWUIMNQKEFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c28-24-15-30-11-10-25(24)31-27(33)20-8-9-21(14-29)23(13-20)19-6-3-7-22(12-19)34-17-26(32)35-16-18-4-1-2-5-18/h3,6-13,15,18H,1-2,4-5,14,16-17,29H2,(H,30,31,33).
What are the key properties of cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate?
cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate has a molecular weight of 477.54 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate is sourced from PubChem (CID 71140506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).