2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide

C27H33FN4O2 — CID 69089436

IUPAC2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3cc(C)no3)CC2)c(F)c1
InChIInChI=1S/C27H33FN4O2/c1-4-20(5-2)27(33)29-22-11-12-24(23(28)18-22)31-13-15-32(16-14-31)26(21-9-7-6-8-10-21)25-17-19(3)30-34-25/h6-12,17-18,20,26H,4-5,13-16H2,1-3H3,(H,29,33)
InChIKeyLDOZYFUOZWKVOM-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.41
Rot. Bonds8

About 2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide

2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide (PubChem CID 69089436) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide
PubChem CID69089436
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3cc(C)no3)CC2)c(F)c1
InChIInChI=1S/C27H33FN4O2/c1-4-20(5-2)27(33)29-22-11-12-24(23(28)18-22)31-13-15-32(16-14-31)26(21-9-7-6-8-10-21)25-17-19(3)30-34-25/h6-12,17-18,20,26H,4-5,13-16H2,1-3H3,(H,29,33)
InChIKeyLDOZYFUOZWKVOM-UHFFFAOYSA-N
XLogP5.41
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide?
The IUPAC name of 2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide (CID 69089436) is 2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide?
The canonical SMILES for 2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3cc(C)no3)CC2)c(F)c1.
What is the InChIKey of 2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide?
The InChIKey is LDOZYFUOZWKVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-4-20(5-2)27(33)29-22-11-12-24(23(28)18-22)31-13-15-32(16-14-31)26(21-9-7-6-8-10-21)25-17-19(3)30-34-25/h6-12,17-18,20,26H,4-5,13-16H2,1-3H3,(H,29,33).
What are the key properties of 2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide?
2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide has a molecular weight of 464.59 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-fluoro-4-[4-[(3-methyl-1,2-oxazol-5-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide is sourced from PubChem (CID 69089436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).