methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one

C89H109F12N11O7 — CID 159318732

IUPACmethane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
SMILESC.C[C@@H](CN1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(=O)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.Cc1ccc(N2CCN(CC(C)C(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.Cc1ccc(OC2CCN(C(=O)CCN3CCC(c4ccc(Oc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C33H37F3N2O3.C28H37F3N4O.C27H31F6N5O3.CH4/c1-24-7-10-30(23-31(24)33(34,35)36)41-29-15-21-38(22-16-29)32(39)17-20-37-18-13-26(14-19-37)25-8-11-28(12-9-25)40-27-5-3-2-4-6-27;1-20-4-8-25(9-5-20)34-16-14-33(15-17-34)19-22(3)27(36)35-12-10-23(11-13-35)32-24-7-6-21(2)26(18-24)28(29,30)31;1-18(17-35-12-14-36(15-13-35)22-5-2-19(3-6-22)26(28,29)30)25(39)37-10-8-20(9-11-37)34-21-4-7-24(38(40)41)23(16-21)27(31,32)33;/h2-12,23,26,29H,13-22H2,1H3;4-9,18,22-23,32H,10-17,19H2,1-3H3;2-7,16,18,20,34H,8-15,17H2,1H3;1H4/t;;18-;/m..0./s1
InChIKeyLDMCWQHLCYSRDY-ZXMHYBDCSA-N
MW1672.90 g/mol
LogP18.76
Rot. Bonds21

About methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one

methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one (PubChem CID 159318732) has the molecular formula C89H109F12N11O7 and a molecular weight of 1672.90 g/mol. Its IUPAC name is methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Namemethane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
PubChem CID159318732
Molecular FormulaC89H109F12N11O7
Molecular Weight1672.90 g/mol
Exact Mass1671.83
IUPAC Namemethane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
SMILESC.C[C@@H](CN1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(=O)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.Cc1ccc(N2CCN(CC(C)C(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.Cc1ccc(OC2CCN(C(=O)CCN3CCC(c4ccc(Oc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C33H37F3N2O3.C28H37F3N4O.C27H31F6N5O3.CH4/c1-24-7-10-30(23-31(24)33(34,35)36)41-29-15-21-38(22-16-29)32(39)17-20-37-18-13-26(14-19-37)25-8-11-28(12-9-25)40-27-5-3-2-4-6-27;1-20-4-8-25(9-5-20)34-16-14-33(15-17-34)19-22(3)27(36)35-12-10-23(11-13-35)32-24-7-6-21(2)26(18-24)28(29,30)31;1-18(17-35-12-14-36(15-13-35)22-5-2-19(3-6-22)26(28,29)30)25(39)37-10-8-20(9-11-37)34-21-4-7-24(38(40)41)23(16-21)27(31,32)33;/h2-12,23,26,29H,13-22H2,1H3;4-9,18,22-23,32H,10-17,19H2,1-3H3;2-7,16,18,20,34H,8-15,17H2,1H3;1H4/t;;18-;/m..0./s1
InChIKeyLDMCWQHLCYSRDY-ZXMHYBDCSA-N
XLogP18.76
TPSA162.79 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001672.90
LogP ≤ 518.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

3-[4-(4-Benzyloxy-phenyl)-piperazin-1-yl]-1-[4-(4-nitro-3-trifluoromethyl-phenylamino)-piperidin-1-yl]-propan-1-one
CID 46946566
1-[4-[4-Nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
CID 58577025
3-[4-(4-Methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58577043
1-[4-(4-Nitro-3-trifluoromethyl-phenylamino)-piperidin-1-yl]-3-{4-[4-(4-trifluoromethyl-benzyloxy)-phenyl]-piperazin-1-yl}-propan-1-one
CID 58577063
1-[4-[4-Nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
CID 88872985
1-[4-(3-Methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
CID 123892402
Methane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 157088507
lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propanoate;chloride
CID 157198196
1-[1-[3-(5-fluoro-1H-inden-2-yl)phenyl]piperidin-4-yl]-4-propan-2-ylpiperazine;1-[3-(4-fluoro-1H-inden-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;1-[3-(1H-inden-2-yl)phenyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-4-amine;1-[3-(5-nitro-1H-inden-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-[5-(trifluoromethoxy)-1H-inden-2-yl]phenyl]piperidin-4-amine
CID 157231388
acetic acid;1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butan-1-one;N-ethyl-3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-N-propylpropanamide;N-ethyl-3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperidin-1-yl]-N-propylpropanamide;3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;2-[1-(4-methylphenyl)piperidin-4-yl]oxy-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
CID 157295613
lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride
CID 157479966
4-[4-(4-Tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;1-[4-(4-methylphenyl)piperazin-1-yl]-3-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one;3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 158531766

Frequently Asked Questions

What is the IUPAC name of methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?
The IUPAC name of methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one (CID 159318732) is methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one is C.C[C@@H](CN1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(=O)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.Cc1ccc(N2CCN(CC(C)C(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.Cc1ccc(OC2CCN(C(=O)CCN3CCC(c4ccc(Oc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?
The InChIKey is LDMCWQHLCYSRDY-ZXMHYBDCSA-N. The full InChI is InChI=1S/C33H37F3N2O3.C28H37F3N4O.C27H31F6N5O3.CH4/c1-24-7-10-30(23-31(24)33(34,35)36)41-29-15-21-38(22-16-29)32(39)17-20-37-18-13-26(14-19-37)25-8-11-28(12-9-25)40-27-5-3-2-4-6-27;1-20-4-8-25(9-5-20)34-16-14-33(15-17-34)19-22(3)27(36)35-12-10-23(11-13-35)32-24-7-6-21(2)26(18-24)28(29,30)31;1-18(17-35-12-14-36(15-13-35)22-5-2-19(3-6-22)26(28,29)30)25(39)37-10-8-20(9-11-37)34-21-4-7-24(38(40)41)23(16-21)27(31,32)33;/h2-12,23,26,29H,13-22H2,1H3;4-9,18,22-23,32H,10-17,19H2,1-3H3;2-7,16,18,20,34H,8-15,17H2,1H3;1H4/t;;18-;/m..0./s1.
What are the key properties of methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?
methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one has a molecular weight of 1672.90 g/mol, XLogP of 18.76, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 159318732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).