4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline

C30H31F6N5O3 — CID 134166812

IUPAC4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline
SMILESO=[N+]([O-])c1ccc(NC2CCC(Oc3cc(N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)ccn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H31F6N5O3/c31-29(32,33)21-3-1-20(2-4-21)19-39-13-15-40(16-14-39)24-11-12-37-28(18-24)44-25-8-5-22(6-9-25)38-23-7-10-27(41(42)43)26(17-23)30(34,35)36/h1-4,7,10-12,17-18,22,25,38H,5-6,8-9,13-16,19H2
InChIKeyNUPPVCJKMTWFHI-UHFFFAOYSA-N
MW623.60 g/mol
LogP7.15
Rot. Bonds8

About 4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline

4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline (PubChem CID 134166812) has the molecular formula C30H31F6N5O3 and a molecular weight of 623.60 g/mol. Its IUPAC name is 4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline.

Molecular Properties

Compound Name4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline
PubChem CID134166812
Molecular FormulaC30H31F6N5O3
Molecular Weight623.60 g/mol
Exact Mass623.23
IUPAC Name4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline
SMILESO=[N+]([O-])c1ccc(NC2CCC(Oc3cc(N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)ccn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H31F6N5O3/c31-29(32,33)21-3-1-20(2-4-21)19-39-13-15-40(16-14-39)24-11-12-37-28(18-24)44-25-8-5-22(6-9-25)38-23-7-10-27(41(42)43)26(17-23)30(34,35)36/h1-4,7,10-12,17-18,22,25,38H,5-6,8-9,13-16,19H2
InChIKeyNUPPVCJKMTWFHI-UHFFFAOYSA-N
XLogP7.15
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.60
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-nitro-3-(trifluoromethyl)-N-[4-[[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]aniline
CID 134166845
2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone
CID 122423614
N-[4-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]oxycyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
CID 73295788
N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
CID 134166842
4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline
CID 134166861
4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid
CID 122423610
4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline
CID 145126884
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate
CID 134166858
2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone
CID 134166961
4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid
CID 122423623
1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone
CID 166751796

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline?
The IUPAC name of 4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline (CID 134166812) is 4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline.
What is the SMILES notation for 4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline?
The canonical SMILES for 4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline is O=[N+]([O-])c1ccc(NC2CCC(Oc3cc(N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)ccn3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline?
The InChIKey is NUPPVCJKMTWFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N5O3/c31-29(32,33)21-3-1-20(2-4-21)19-39-13-15-40(16-14-39)24-11-12-37-28(18-24)44-25-8-5-22(6-9-25)38-23-7-10-27(41(42)43)26(17-23)30(34,35)36/h1-4,7,10-12,17-18,22,25,38H,5-6,8-9,13-16,19H2.
What are the key properties of 4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline?
4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline has a molecular weight of 623.60 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline is sourced from PubChem (CID 134166812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).