1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one

C27H33F3N4O4 — CID 70644760

IUPAC1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
SMILESCOc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H33F3N4O4/c1-38-25-18-23(6-7-24(25)34(36)37)31-22-10-16-33(17-11-22)26(35)12-15-32-13-8-20(9-14-32)19-2-4-21(5-3-19)27(28,29)30/h2-7,18,20,22,31H,8-17H2,1H3
InChIKeyWUXPRHRPPSEFQL-UHFFFAOYSA-N
MW534.58 g/mol
LogP5.29
Rot. Bonds8

About 1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one

1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one (PubChem CID 70644760) has the molecular formula C27H33F3N4O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
PubChem CID70644760
Molecular FormulaC27H33F3N4O4
Molecular Weight534.58 g/mol
Exact Mass534.25
IUPAC Name1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
SMILESCOc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H33F3N4O4/c1-38-25-18-23(6-7-24(25)34(36)37)31-22-10-16-33(17-11-22)26(35)12-15-32-13-8-20(9-14-32)19-2-4-21(5-3-19)27(28,29)30/h2-7,18,20,22,31H,8-17H2,1H3
InChIKeyWUXPRHRPPSEFQL-UHFFFAOYSA-N
XLogP5.29
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 55.29
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

N-(2-methoxy-4-nitrophenyl)-2-oxo-1-(3-(trifluoromethyl)benzyl)-1,2-dihydropyridine-3-carboxamide
CID 18582577
N-(2-methoxy-4-nitrophenyl)-6-oxo-1-(3-(trifluoromethyl)benzyl)-1,6-dihydropyridine-3-carboxamide
CID 18582679
1-[N-cyclohexylcarbonyl-N-(2-trifluoromethoxyphenyl)-2-aminoethyl]-4-(2-methoxy-4-nitrophenyl)piperazine
CID 22458129
(3R,4S)-N-benzyl-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 58071500
1-[4-(3-Ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118073
1-[4-[3-(2-Methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118162
1-[4-[3-(2-Methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118219
4-[[4-[2-[4-(3-Methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 58118281
1-[4-(3-Ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118345
3-[4-(3,4-Difluorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
CID 58576048
3-[4-[4-Chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one
CID 58576086
3-[4-(3,4-Dimethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58576121

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one (CID 70644760) is 1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one is COc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The InChIKey is WUXPRHRPPSEFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4/c1-38-25-18-23(6-7-24(25)34(36)37)31-22-10-16-33(17-11-22)26(35)12-15-32-13-8-20(9-14-32)19-2-4-21(5-3-19)27(28,29)30/h2-7,18,20,22,31H,8-17H2,1H3.
What are the key properties of 1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one has a molecular weight of 534.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70644760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).