N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine

C25H29F2N3O3 — CID 25133349

IUPACN-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ncc(-c4ccc(F)cc4)o3)CC2)cc(OCC)c1F
InChIInChI=1S/C25H29F2N3O3/c1-3-31-21-13-17(14-22(24(21)27)32-4-2)16-30-11-9-20(10-12-30)29-25-28-15-23(33-25)18-5-7-19(26)8-6-18/h5-8,13-15,20H,3-4,9-12,16H2,1-2H3,(H,28,29)
InChIKeyWZINYENORAVQTO-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.49
Rot. Bonds9

About N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine

N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine (PubChem CID 25133349) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine
PubChem CID25133349
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC NameN-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ncc(-c4ccc(F)cc4)o3)CC2)cc(OCC)c1F
InChIInChI=1S/C25H29F2N3O3/c1-3-31-21-13-17(14-22(24(21)27)32-4-2)16-30-11-9-20(10-12-30)29-25-28-15-23(33-25)18-5-7-19(26)8-6-18/h5-8,13-15,20H,3-4,9-12,16H2,1-2H3,(H,28,29)
InChIKeyWZINYENORAVQTO-UHFFFAOYSA-N
XLogP5.49
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine?
The IUPAC name of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine (CID 25133349) is N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine.
What is the SMILES notation for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine?
The canonical SMILES for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine is CCOc1cc(CN2CCC(Nc3ncc(-c4ccc(F)cc4)o3)CC2)cc(OCC)c1F.
What is the InChIKey of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine?
The InChIKey is WZINYENORAVQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-3-31-21-13-17(14-22(24(21)27)32-4-2)16-30-11-9-20(10-12-30)29-25-28-15-23(33-25)18-5-7-19(26)8-6-18/h5-8,13-15,20H,3-4,9-12,16H2,1-2H3,(H,28,29).
What are the key properties of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine?
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine has a molecular weight of 457.52 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine is sourced from PubChem (CID 25133349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).