1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one

C26H31F3N4O2 — CID 88872977

IUPAC1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one
SMILESO=Nc1ccc(NC2CCN(C(=O)CCN3CCC(c4ccccc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H31F3N4O2/c27-26(28,29)23-18-22(6-7-24(23)31-35)30-21-10-16-33(17-11-21)25(34)12-15-32-13-8-20(9-14-32)19-4-2-1-3-5-19/h1-7,18,20-21,30H,8-17H2
InChIKeyUPAJQHPHVNNZDC-UHFFFAOYSA-N
MW488.55 g/mol
LogP5.78
Rot. Bonds7

About 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one

1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one (PubChem CID 88872977) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one
PubChem CID88872977
Molecular FormulaC26H31F3N4O2
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC Name1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one
SMILESO=Nc1ccc(NC2CCN(C(=O)CCN3CCC(c4ccccc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H31F3N4O2/c27-26(28,29)23-18-22(6-7-24(23)31-35)30-21-10-16-33(17-11-21)25(34)12-15-32-13-8-20(9-14-32)19-4-2-1-3-5-19/h1-7,18,20-21,30H,8-17H2
InChIKeyUPAJQHPHVNNZDC-UHFFFAOYSA-N
XLogP5.78
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 88872767
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
CID 58576655
4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 88872885
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one
CID 58576800
1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 118281366
1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
CID 58576327
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propane-1-thione
CID 58576696
1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 91119590
3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one
CID 88872776
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 46946566
2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 147284006
3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
CID 58577234

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one?
The IUPAC name of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one (CID 88872977) is 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one is O=Nc1ccc(NC2CCN(C(=O)CCN3CCC(c4ccccc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one?
The InChIKey is UPAJQHPHVNNZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c27-26(28,29)23-18-22(6-7-24(23)31-35)30-21-10-16-33(17-11-21)25(34)12-15-32-13-8-20(9-14-32)19-4-2-1-3-5-19/h1-7,18,20-21,30H,8-17H2.
What are the key properties of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one?
1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one has a molecular weight of 488.55 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 88872977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).