1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide

C25H28FN5O2 — CID 18693363

IUPAC1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N2CCC(C(N)=O)CC2)on1
InChIInChI=1S/C25H28FN5O2/c1-16(19-7-8-21(22(26)13-19)17-5-3-2-4-6-17)23-14-20(33-30-23)15-29-25(28)31-11-9-18(10-12-31)24(27)32/h2-8,13-14,16,18H,9-12,15H2,1H3,(H2,27,32)(H2,28,29)
InChIKeyLZCTZYPEPRKTSD-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.64
Rot. Bonds6

About 1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide

1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide (PubChem CID 18693363) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide
PubChem CID18693363
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N2CCC(C(N)=O)CC2)on1
InChIInChI=1S/C25H28FN5O2/c1-16(19-7-8-21(22(26)13-19)17-5-3-2-4-6-17)23-14-20(33-30-23)15-29-25(28)31-11-9-18(10-12-31)24(27)32/h2-8,13-14,16,18H,9-12,15H2,1H3,(H2,27,32)(H2,28,29)
InChIKeyLZCTZYPEPRKTSD-UHFFFAOYSA-N
XLogP3.64
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide (CID 18693363) is 1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N2CCC(C(N)=O)CC2)on1.
What is the InChIKey of 1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide?
The InChIKey is LZCTZYPEPRKTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-16(19-7-8-21(22(26)13-19)17-5-3-2-4-6-17)23-14-20(33-30-23)15-29-25(28)31-11-9-18(10-12-31)24(27)32/h2-8,13-14,16,18H,9-12,15H2,1H3,(H2,27,32)(H2,28,29).
What are the key properties of 1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide?
1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide is sourced from PubChem (CID 18693363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).