1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C27H29F4N5O5 — CID 90149821

IUPAC1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(Cc2nc3cc(F)ccc3o2)CC1
InChIInChI=1S/C27H29F4N5O5/c28-17-1-8-24-22(13-17)33-25(41-24)15-34-9-11-35(12-10-34)26(37)16-40-20-5-2-18(3-6-20)32-19-4-7-23(36(38)39)21(14-19)27(29,30)31/h1,4,7-8,13-14,18,20,32H,2-3,5-6,9-12,15-16H2
InChIKeyVVQWWPZCBJJERL-UHFFFAOYSA-N
MW579.55 g/mol
LogP4.98
Rot. Bonds8

About 1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90149821) has the molecular formula C27H29F4N5O5 and a molecular weight of 579.55 g/mol. Its IUPAC name is 1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID90149821
Molecular FormulaC27H29F4N5O5
Molecular Weight579.55 g/mol
Exact Mass579.21
IUPAC Name1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(Cc2nc3cc(F)ccc3o2)CC1
InChIInChI=1S/C27H29F4N5O5/c28-17-1-8-24-22(13-17)33-25(41-24)15-34-9-11-35(12-10-34)26(37)16-40-20-5-2-18(3-6-20)32-19-4-7-23(36(38)39)21(14-19)27(29,30)31/h1,4,7-8,13-14,18,20,32H,2-3,5-6,9-12,15-16H2
InChIKeyVVQWWPZCBJJERL-UHFFFAOYSA-N
XLogP4.98
TPSA113.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90149821) is 1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(Cc2nc3cc(F)ccc3o2)CC1.
What is the InChIKey of 1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is VVQWWPZCBJJERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O5/c28-17-1-8-24-22(13-17)33-25(41-24)15-34-9-11-35(12-10-34)26(37)16-40-20-5-2-18(3-6-20)32-19-4-7-23(36(38)39)21(14-19)27(29,30)31/h1,4,7-8,13-14,18,20,32H,2-3,5-6,9-12,15-16H2.
What are the key properties of 1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 579.55 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 90149821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).