(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine

C54H70F6N10O9 — CID 160891612

IUPAC(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCOc1ccc(N2CCN(C[C@H](C)C(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.COc1ccc(N2CCN(C[C@H](C)C(=O)O)CC2)cc1.O=[N+]([O-])c1ccc(NC2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C27H34F3N5O4.C15H22N2O3.C12H14F3N3O2/c1-19(18-32-13-15-33(16-14-32)22-4-6-23(39-2)7-5-22)26(36)34-11-9-20(10-12-34)31-21-3-8-25(35(37)38)24(17-21)27(28,29)30;1-12(15(18)19)11-16-7-9-17(10-8-16)13-3-5-14(20-2)6-4-13;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8/h3-8,17,19-20,31H,9-16,18H2,1-2H3;3-6,12H,7-11H2,1-2H3,(H,18,19);1-2,7-8,16-17H,3-6H2/t19-;12-;/m00./s1
InChIKeySOINZMJUALXJFE-XEMAHLBNSA-N
MW1117.20 g/mol
LogP8.80
Rot. Bonds16

About (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine

(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 160891612) has the molecular formula C54H70F6N10O9 and a molecular weight of 1117.20 g/mol. Its IUPAC name is (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID160891612
Molecular FormulaC54H70F6N10O9
Molecular Weight1117.20 g/mol
Exact Mass1116.52
IUPAC Name(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCOc1ccc(N2CCN(C[C@H](C)C(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.COc1ccc(N2CCN(C[C@H](C)C(=O)O)CC2)cc1.O=[N+]([O-])c1ccc(NC2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C27H34F3N5O4.C15H22N2O3.C12H14F3N3O2/c1-19(18-32-13-15-33(16-14-32)22-4-6-23(39-2)7-5-22)26(36)34-11-9-20(10-12-34)31-21-3-8-25(35(37)38)24(17-21)27(28,29)30;1-12(15(18)19)11-16-7-9-17(10-8-16)13-3-5-14(20-2)6-4-13;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8/h3-8,17,19-20,31H,9-16,18H2,1-2H3;3-6,12H,7-11H2,1-2H3,(H,18,19);1-2,7-8,16-17H,3-6H2/t19-;12-;/m00./s1
InChIKeySOINZMJUALXJFE-XEMAHLBNSA-N
XLogP8.80
TPSA211.40 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.20
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine with MolForge

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Related Compounds

2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one
CID 58577224
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 46946566
3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58577188
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one
CID 70845307
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 159987133
4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118312
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone
CID 58576359
1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 58576253
lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride
CID 161137391
1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one
CID 58576847
1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 70845327

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine (CID 160891612) is (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine is COc1ccc(N2CCN(C[C@H](C)C(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.COc1ccc(N2CCN(C[C@H](C)C(=O)O)CC2)cc1.O=[N+]([O-])c1ccc(NC2CCNCC2)cc1C(F)(F)F.
What is the InChIKey of (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is SOINZMJUALXJFE-XEMAHLBNSA-N. The full InChI is InChI=1S/C27H34F3N5O4.C15H22N2O3.C12H14F3N3O2/c1-19(18-32-13-15-33(16-14-32)22-4-6-23(39-2)7-5-22)26(36)34-11-9-20(10-12-34)31-21-3-8-25(35(37)38)24(17-21)27(28,29)30;1-12(15(18)19)11-16-7-9-17(10-8-16)13-3-5-14(20-2)6-4-13;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8/h3-8,17,19-20,31H,9-16,18H2,1-2H3;3-6,12H,7-11H2,1-2H3,(H,18,19);1-2,7-8,16-17H,3-6H2/t19-;12-;/m00./s1.
What are the key properties of (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 1117.20 g/mol, XLogP of 8.80, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 160891612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).