methane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one

C28H37F3N4O4 — CID 157088507

IUPACmethane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESC.COc1ccc(C2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H33F3N4O4.CH4/c1-38-23-5-2-19(3-6-23)20-8-13-32(14-9-20)15-12-26(35)33-16-10-21(11-17-33)31-22-4-7-25(34(36)37)24(18-22)27(28,29)30;/h2-7,18,20-21,31H,8-17H2,1H3;1H4
InChIKeyAEJMGFPWGSKLOW-UHFFFAOYSA-N
MW550.62 g/mol
LogP5.93
Rot. Bonds8

About methane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one

methane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (PubChem CID 157088507) has the molecular formula C28H37F3N4O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is methane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Namemethane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
PubChem CID157088507
Molecular FormulaC28H37F3N4O4
Molecular Weight550.62 g/mol
Exact Mass550.28
IUPAC Namemethane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESC.COc1ccc(C2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H33F3N4O4.CH4/c1-38-23-5-2-19(3-6-23)20-8-13-32(14-9-20)15-12-26(35)33-16-10-21(11-17-33)31-22-4-7-25(34(36)37)24(18-22)27(28,29)30;/h2-7,18,20-21,31H,8-17H2,1H3;1H4
InChIKeyAEJMGFPWGSKLOW-UHFFFAOYSA-N
XLogP5.93
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-6-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 24770003
(2S)-2-[[2-oxo-1-(2-piperidin-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]methylamino]propanamide
CID 11998601
1-[4-(4-Methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194129
2-[trans-4-(4-Nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-1-[4-(4-phenoxy-phenyl)-piperidin-1-yl]-ethanone
CID 44194130
3-[4-(4-Benzyloxy-phenyl)-piperazin-1-yl]-1-[4-(4-nitro-3-trifluoromethyl-phenylamino)-piperidin-1-yl]-propan-1-one
CID 46946566
3-[4-(4-Isobutoxy-phenyl)-piperazin-1-yl]-1-[4-(4-nitro-3-trifluoromethyl-phenylamino)-piperidin-1-yl]-propan-1-one
CID 46946767
1-[4-Nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine
CID 58007616
1-[4-Nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one
CID 58007768
1-[4-Amino-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one
CID 58008159
N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 58118022
N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 58118173
1-[4-(4-Methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 58118406

Frequently Asked Questions

What is the IUPAC name of methane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The IUPAC name of methane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (CID 157088507) is methane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for methane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for methane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is C.COc1ccc(C2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of methane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The InChIKey is AEJMGFPWGSKLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4.CH4/c1-38-23-5-2-19(3-6-23)20-8-13-32(14-9-20)15-12-26(35)33-16-10-21(11-17-33)31-22-4-7-25(34(36)37)24(18-22)27(28,29)30;/h2-7,18,20-21,31H,8-17H2,1H3;1H4.
What are the key properties of methane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
methane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 550.62 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 157088507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).