2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid

C26H29FN4O3 — CID 18693463

IUPAC2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
SMILESC=NC(N)(c1noc(C(C)c2ccc(-c3ccccc3)c(F)c2)c1CC(=O)O)N1CCCCC1
InChIInChI=1S/C26H29FN4O3/c1-17(19-11-12-20(22(27)15-19)18-9-5-3-6-10-18)24-21(16-23(32)33)25(30-34-24)26(28,29-2)31-13-7-4-8-14-31/h3,5-6,9-12,15,17H,2,4,7-8,13-14,16,28H2,1H3,(H,32,33)
InChIKeyBVFWTDNXVGSXOM-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.52
Rot. Bonds8

About 2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid

2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid (PubChem CID 18693463) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
PubChem CID18693463
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
SMILESC=NC(N)(c1noc(C(C)c2ccc(-c3ccccc3)c(F)c2)c1CC(=O)O)N1CCCCC1
InChIInChI=1S/C26H29FN4O3/c1-17(19-11-12-20(22(27)15-19)18-9-5-3-6-10-18)24-21(16-23(32)33)25(30-34-24)26(28,29-2)31-13-7-4-8-14-31/h3,5-6,9-12,15,17H,2,4,7-8,13-14,16,28H2,1H3,(H,32,33)
InChIKeyBVFWTDNXVGSXOM-UHFFFAOYSA-N
XLogP4.52
TPSA104.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid (CID 18693463) is 2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid is C=NC(N)(c1noc(C(C)c2ccc(-c3ccccc3)c(F)c2)c1CC(=O)O)N1CCCCC1.
What is the InChIKey of 2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The InChIKey is BVFWTDNXVGSXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-17(19-11-12-20(22(27)15-19)18-9-5-3-6-10-18)24-21(16-23(32)33)25(30-34-24)26(28,29-2)31-13-7-4-8-14-31/h3,5-6,9-12,15,17H,2,4,7-8,13-14,16,28H2,1H3,(H,32,33).
What are the key properties of 2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid has a molecular weight of 464.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid is sourced from PubChem (CID 18693463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).