1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid

C102H114Cl2F9N13O13 — CID 159322760

IUPAC1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid
SMILESClCCCCCCl.Nc1ccc2ccccc2c1.O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3ccccc3c2)CC1.O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3ccccc3c2)CC1.O=C(O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.c1ccc2cc(N3CCNCC3)ccc2c1
InChIInChI=1S/2C29H31F3N4O4.C15H17F3N2O5.C14H16N2.C10H9N.C5H10Cl2/c2*30-29(31,32)26-18-23(8-12-27(26)36(38)39)33-22-6-10-25(11-7-22)40-19-28(37)35-15-13-34(14-16-35)24-9-5-20-3-1-2-4-21(20)17-24;16-15(17,18)12-7-10(3-6-13(12)20(23)24)19-9-1-4-11(5-2-9)25-8-14(21)22;1-2-4-13-11-14(6-5-12(13)3-1)16-9-7-15-8-10-16;11-10-6-5-8-3-1-2-4-9(8)7-10;6-4-2-1-3-5-7/h2*1-5,8-9,12,17-18,22,25,33H,6-7,10-11,13-16,19H2;3,6-7,9,11,19H,1-2,4-5,8H2,(H,21,22);1-6,11,15H,7-10H2;1-7H,11H2;1-5H2
InChIKeyLDYYNHOXLKITMM-UHFFFAOYSA-N
MW1972.00 g/mol
LogP22.45
Rot. Bonds25

About 1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid

1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid (PubChem CID 159322760) has the molecular formula C102H114Cl2F9N13O13 and a molecular weight of 1972.00 g/mol. Its IUPAC name is 1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid.

Molecular Properties

Compound Name1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid
PubChem CID159322760
Molecular FormulaC102H114Cl2F9N13O13
Molecular Weight1972.00 g/mol
Exact Mass1969.79
IUPAC Name1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid
SMILESClCCCCCCl.Nc1ccc2ccccc2c1.O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3ccccc3c2)CC1.O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3ccccc3c2)CC1.O=C(O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.c1ccc2cc(N3CCNCC3)ccc2c1
InChIInChI=1S/2C29H31F3N4O4.C15H17F3N2O5.C14H16N2.C10H9N.C5H10Cl2/c2*30-29(31,32)26-18-23(8-12-27(26)36(38)39)33-22-6-10-25(11-7-22)40-19-28(37)35-15-13-34(14-16-35)24-9-5-20-3-1-2-4-21(20)17-24;16-15(17,18)12-7-10(3-6-13(12)20(23)24)19-9-1-4-11(5-2-9)25-8-14(21)22;1-2-4-13-11-14(6-5-12(13)3-1)16-9-7-15-8-10-16;11-10-6-5-8-3-1-2-4-9(8)7-10;6-4-2-1-3-5-7/h2*1-5,8-9,12,17-18,22,25,33H,6-7,10-11,13-16,19H2;3,6-7,9,11,19H,1-2,4-5,8H2,(H,21,22);1-6,11,15H,7-10H2;1-7H,11H2;1-5H2
InChIKeyLDYYNHOXLKITMM-UHFFFAOYSA-N
XLogP22.45
TPSA318.89 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001972.00
LogP ≤ 522.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid with MolForge

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Related Compounds

1-[4-(6-Fluoronaphthalen-2-yl)piperazin-1-yl]-2-[(4-[[4-nitro-3-(trifluoromethyl)phenyl]amino]cyclohexyl)oxy]ethan-1-one
CID 74766703
1-(4-Naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 74767916
1-[4-(6-Chloronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149846
1-(4-Naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2,2,2-trifluoroacetic acid
CID 90149906
1-[4-(6-Fluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one
CID 90150015
1-[4-(1,6-Difluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90150103
1-(4-Naphthalen-1-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90163046
[2-(4-Naphthalen-2-ylpiperazin-1-yl)-1-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate
CID 141718403
2-Methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 157595956
2-Chloroacetyl chloride;2-chloro-1-[4-(4-isocyanophenyl)piperazin-1-yl]ethanone;1-(4-isocyanophenyl)piperazine;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 157734019
methane;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyethanone;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid;chloride
CID 157769349
1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;6-fluoro-1,2,3,4-tetrahydroisoquinoline;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid
CID 157848204

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid?
The IUPAC name of 1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid (CID 159322760) is 1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid.
What is the SMILES notation for 1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid?
The canonical SMILES for 1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid is ClCCCCCCl.Nc1ccc2ccccc2c1.O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3ccccc3c2)CC1.O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3ccccc3c2)CC1.O=C(O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.c1ccc2cc(N3CCNCC3)ccc2c1.
What is the InChIKey of 1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid?
The InChIKey is LDYYNHOXLKITMM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H31F3N4O4.C15H17F3N2O5.C14H16N2.C10H9N.C5H10Cl2/c2*30-29(31,32)26-18-23(8-12-27(26)36(38)39)33-22-6-10-25(11-7-22)40-19-28(37)35-15-13-34(14-16-35)24-9-5-20-3-1-2-4-21(20)17-24;16-15(17,18)12-7-10(3-6-13(12)20(23)24)19-9-1-4-11(5-2-9)25-8-14(21)22;1-2-4-13-11-14(6-5-12(13)3-1)16-9-7-15-8-10-16;11-10-6-5-8-3-1-2-4-9(8)7-10;6-4-2-1-3-5-7/h2*1-5,8-9,12,17-18,22,25,33H,6-7,10-11,13-16,19H2;3,6-7,9,11,19H,1-2,4-5,8H2,(H,21,22);1-6,11,15H,7-10H2;1-7H,11H2;1-5H2.
What are the key properties of 1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid?
1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid has a molecular weight of 1972.00 g/mol, XLogP of 22.45, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloropentane;naphthalen-2-amine;1-naphthalen-2-ylpiperazine;bis(1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone);2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid is sourced from PubChem (CID 159322760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).