2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid

C24H26FN3O3 — CID 174563542

IUPAC2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESNCc1ccc(Nc2ncc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)o2)cc1F
InChIInChI=1S/C24H26FN3O3/c25-21-12-20(10-9-19(21)13-26)28-24-27-14-22(31-24)18-7-5-17(6-8-18)16-3-1-15(2-4-16)11-23(29)30/h5-10,12,14-16H,1-4,11,13,26H2,(H,27,28)(H,29,30)
InChIKeyRCDKEGFRPRADOI-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.43
Rot. Bonds7

About 2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 174563542) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid
PubChem CID174563542
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESNCc1ccc(Nc2ncc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)o2)cc1F
InChIInChI=1S/C24H26FN3O3/c25-21-12-20(10-9-19(21)13-26)28-24-27-14-22(31-24)18-7-5-17(6-8-18)16-3-1-15(2-4-16)11-23(29)30/h5-10,12,14-16H,1-4,11,13,26H2,(H,27,28)(H,29,30)
InChIKeyRCDKEGFRPRADOI-UHFFFAOYSA-N
XLogP5.43
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid (CID 174563542) is 2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid is NCc1ccc(Nc2ncc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)o2)cc1F.
What is the InChIKey of 2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is RCDKEGFRPRADOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c25-21-12-20(10-9-19(21)13-26)28-24-27-14-22(31-24)18-7-5-17(6-8-18)16-3-1-15(2-4-16)11-23(29)30/h5-10,12,14-16H,1-4,11,13,26H2,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 423.49 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[4-(aminomethyl)-3-fluoroanilino]-1,3-oxazol-5-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 174563542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).