2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide

C27H34FN5O2 — CID 68873961

IUPAC2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide
SMILESCCc1nc(C(c2ccccc2)N2CCN(c3ccc(NC(=O)C(CC)CC)cc3F)CC2)no1
InChIInChI=1S/C27H34FN5O2/c1-4-19(5-2)27(34)29-21-12-13-23(22(28)18-21)32-14-16-33(17-15-32)25(20-10-8-7-9-11-20)26-30-24(6-3)35-31-26/h7-13,18-19,25H,4-6,14-17H2,1-3H3,(H,29,34)
InChIKeyAJVHBMWMIXVHJJ-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.06
Rot. Bonds9

About 2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide

2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide (PubChem CID 68873961) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide
PubChem CID68873961
Molecular FormulaC27H34FN5O2
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Name2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide
SMILESCCc1nc(C(c2ccccc2)N2CCN(c3ccc(NC(=O)C(CC)CC)cc3F)CC2)no1
InChIInChI=1S/C27H34FN5O2/c1-4-19(5-2)27(34)29-21-12-13-23(22(28)18-21)32-14-16-33(17-15-32)25(20-10-8-7-9-11-20)26-30-24(6-3)35-31-26/h7-13,18-19,25H,4-6,14-17H2,1-3H3,(H,29,34)
InChIKeyAJVHBMWMIXVHJJ-UHFFFAOYSA-N
XLogP5.06
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide?
The IUPAC name of 2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide (CID 68873961) is 2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide?
The canonical SMILES for 2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide is CCc1nc(C(c2ccccc2)N2CCN(c3ccc(NC(=O)C(CC)CC)cc3F)CC2)no1.
What is the InChIKey of 2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide?
The InChIKey is AJVHBMWMIXVHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2/c1-4-19(5-2)27(34)29-21-12-13-23(22(28)18-21)32-14-16-33(17-15-32)25(20-10-8-7-9-11-20)26-30-24(6-3)35-31-26/h7-13,18-19,25H,4-6,14-17H2,1-3H3,(H,29,34).
What are the key properties of 2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide?
2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide has a molecular weight of 479.60 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide is sourced from PubChem (CID 68873961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).