1-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C29H29F5N4O4 — CID 90150103

IUPAC1-[4-(1,6-difluoronaphthalen-2-yl)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(c2ccc3cc(F)ccc3c2F)CC1
InChIInChI=1S/C29H29F5N4O4/c30-19-2-8-23-18(15-19)1-9-26(28(23)31)36-11-13-37(14-12-36)27(39)17-42-22-6-3-20(4-7-22)35-21-5-10-25(38(40)41)24(16-21)29(32,33)34/h1-2,5,8-10,15-16,20,22,35H,3-4,6-7,11-14,17H2
InChIKeyRAIMURWOYIKBLY-UHFFFAOYSA-N
MW592.57 g/mol
LogP6.13
Rot. Bonds7

About 1-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90150103) has the molecular formula C29H29F5N4O4 and a molecular weight of 592.57 g/mol. Its IUPAC name is 1-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID90150103
Molecular FormulaC29H29F5N4O4
Molecular Weight592.57 g/mol
Exact Mass592.21
IUPAC Name1-[4-(1,6-difluoronaphthalen-2-yl)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(c2ccc3cc(F)ccc3c2F)CC1
InChIInChI=1S/C29H29F5N4O4/c30-19-2-8-23-18(15-19)1-9-26(28(23)31)36-11-13-37(14-12-36)27(39)17-42-22-6-3-20(4-7-22)35-21-5-10-25(38(40)41)24(16-21)29(32,33)34/h1-2,5,8-10,15-16,20,22,35H,3-4,6-7,11-14,17H2
InChIKeyRAIMURWOYIKBLY-UHFFFAOYSA-N
XLogP6.13
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90150103) is 1-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(1,6-difluoronaphthalen-2-yl)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(c2ccc3cc(F)ccc3c2F)CC1.
What is the InChIKey of 1-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is RAIMURWOYIKBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5N4O4/c30-19-2-8-23-18(15-19)1-9-26(28(23)31)36-11-13-37(14-12-36)27(39)17-42-22-6-3-20(4-7-22)35-21-5-10-25(38(40)41)24(16-21)29(32,33)34/h1-2,5,8-10,15-16,20,22,35H,3-4,6-7,11-14,17H2.
What are the key properties of 1-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 592.57 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 90150103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).