[4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate

C25H30F3N3O5S — CID 164621820

IUPAC[4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1
InChIInChI=1S/C25H30F3N3O5S/c1-15(2)24(33)36-18-5-3-16(4-6-18)14-29-7-9-30(10-8-29)22-13-21(32)19-11-17(25(26,27)28)12-20(31(34)35)23(19)37-22/h11-13,15-16,18H,3-10,14H2,1-2H3
InChIKeyFEOVTVMRLIUWIA-UHFFFAOYSA-N
MW541.59 g/mol
LogP5.07
Rot. Bonds6

About [4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate

[4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate (PubChem CID 164621820) has the molecular formula C25H30F3N3O5S and a molecular weight of 541.59 g/mol. Its IUPAC name is [4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate
PubChem CID164621820
Molecular FormulaC25H30F3N3O5S
Molecular Weight541.59 g/mol
Exact Mass541.19
IUPAC Name[4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1
InChIInChI=1S/C25H30F3N3O5S/c1-15(2)24(33)36-18-5-3-16(4-6-18)14-29-7-9-30(10-8-29)22-13-21(32)19-11-17(25(26,27)28)12-20(31(34)35)23(19)37-22/h11-13,15-16,18H,3-10,14H2,1-2H3
InChIKeyFEOVTVMRLIUWIA-UHFFFAOYSA-N
XLogP5.07
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
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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Related Compounds

(Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one)
CID 175514088
2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride
CID 134262692
2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride
CID 122552403
2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 155539792
2-[4-[(2E)-2-ethoxyiminopropyl]piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 155512226
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine
CID 133317841
2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 122552418
2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 164618618
2-[4-(2-methoxybenzoyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 118726621
methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate
CID 162653272
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine
CID 133271270
2-(4-benzylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 42646187

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate?
The IUPAC name of [4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate (CID 164621820) is [4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate.
What is the SMILES notation for [4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate?
The canonical SMILES for [4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate is CC(C)C(=O)OC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1.
What is the InChIKey of [4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate?
The InChIKey is FEOVTVMRLIUWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O5S/c1-15(2)24(33)36-18-5-3-16(4-6-18)14-29-7-9-30(10-8-29)22-13-21(32)19-11-17(25(26,27)28)12-20(31(34)35)23(19)37-22/h11-13,15-16,18H,3-10,14H2,1-2H3.
What are the key properties of [4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate?
[4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate has a molecular weight of 541.59 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)thiochromen-2-yl]piperazin-1-yl]methyl]cyclohexyl] 2-methylpropanoate is sourced from PubChem (CID 164621820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).