N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline

C29H30F6N6O3 — CID 73295788

IUPACN-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESCc1c(OC2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)ncnc1N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H30F6N6O3/c1-18-26(40-14-12-39(13-15-40)22-7-2-19(3-8-22)28(30,31)32)36-17-37-27(18)44-23-9-4-20(5-10-23)38-21-6-11-25(41(42)43)24(16-21)29(33,34)35/h2-3,6-8,11,16-17,20,23,38H,4-5,9-10,12-15H2,1H3
InChIKeyLBZZGIJFJNYETN-UHFFFAOYSA-N
MW624.59 g/mol
LogP6.86
Rot. Bonds7

About N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline

N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 73295788) has the molecular formula C29H30F6N6O3 and a molecular weight of 624.59 g/mol. Its IUPAC name is N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
PubChem CID73295788
Molecular FormulaC29H30F6N6O3
Molecular Weight624.59 g/mol
Exact Mass624.23
IUPAC NameN-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESCc1c(OC2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)ncnc1N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H30F6N6O3/c1-18-26(40-14-12-39(13-15-40)22-7-2-19(3-8-22)28(30,31)32)36-17-37-27(18)44-23-9-4-20(5-10-23)38-21-6-11-25(41(42)43)24(16-21)29(33,34)35/h2-3,6-8,11,16-17,20,23,38H,4-5,9-10,12-15H2,1H3
InChIKeyLBZZGIJFJNYETN-UHFFFAOYSA-N
XLogP6.86
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.59
LogP ≤ 56.86
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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Related Compounds

1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 73295626
4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline
CID 134166812
2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione
CID 58118171
4-nitro-3-(trifluoromethyl)-N-[4-[[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]aniline
CID 134166845
N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
CID 134166842
2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone
CID 134166961
1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone
CID 166751796
2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone
CID 122423614
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
CID 130250385
methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate
CID 134166858
4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118312

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline (CID 73295788) is N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline is Cc1c(OC2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)ncnc1N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is LBZZGIJFJNYETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N6O3/c1-18-26(40-14-12-39(13-15-40)22-7-2-19(3-8-22)28(30,31)32)36-17-37-27(18)44-23-9-4-20(5-10-23)38-21-6-11-25(41(42)43)24(16-21)29(33,34)35/h2-3,6-8,11,16-17,20,23,38H,4-5,9-10,12-15H2,1H3.
What are the key properties of N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline?
N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 624.59 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 73295788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).