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

C32H35F3N4O3 — CID 88872985

IUPAC1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
SMILESO=Nc1ccc(NC2CCN(C(=O)CCN3CCC(c4ccc(Oc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H35F3N4O3/c33-32(34,35)29-22-26(8-11-30(29)37-41)36-25-14-20-39(21-15-25)31(40)16-19-38-17-12-24(13-18-38)23-6-9-28(10-7-23)42-27-4-2-1-3-5-27/h1-11,22,24-25,36H,12-21H2
InChIKeyPTBRVARZZYOQGH-UHFFFAOYSA-N
MW580.65 g/mol
LogP7.57
Rot. Bonds9

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

1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one (PubChem CID 88872985) has the molecular formula C32H35F3N4O3 and a molecular weight of 580.65 g/mol. Its IUPAC name is 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
PubChem CID88872985
Molecular FormulaC32H35F3N4O3
Molecular Weight580.65 g/mol
Exact Mass580.27
IUPAC Name1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
SMILESO=Nc1ccc(NC2CCN(C(=O)CCN3CCC(c4ccc(Oc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H35F3N4O3/c33-32(34,35)29-22-26(8-11-30(29)37-41)36-25-14-20-39(21-15-25)31(40)16-19-38-17-12-24(13-18-38)23-6-9-28(10-7-23)42-27-4-2-1-3-5-27/h1-11,22,24-25,36H,12-21H2
InChIKeyPTBRVARZZYOQGH-UHFFFAOYSA-N
XLogP7.57
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one (CID 88872985) is 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one is O=Nc1ccc(NC2CCN(C(=O)CCN3CCC(c4ccc(Oc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?
The InChIKey is PTBRVARZZYOQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O3/c33-32(34,35)29-22-26(8-11-30(29)37-41)36-25-14-20-39(21-15-25)31(40)16-19-38-17-12-24(13-18-38)23-6-9-28(10-7-23)42-27-4-2-1-3-5-27/h1-11,22,24-25,36H,12-21H2.
What are the key properties of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?
1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one has a molecular weight of 580.65 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 88872985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).