1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one

C27H30F2N2O5 — CID 3747627

IUPAC1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one
SMILESCCC(=O)c1cc(F)c(OCC2CN(C(=O)C3CCN(C(=O)c4ccccc4)CC3)CCO2)c(F)c1
InChIInChI=1S/C27H30F2N2O5/c1-2-24(32)20-14-22(28)25(23(29)15-20)36-17-21-16-31(12-13-35-21)27(34)19-8-10-30(11-9-19)26(33)18-6-4-3-5-7-18/h3-7,14-15,19,21H,2,8-13,16-17H2,1H3
InChIKeyXZYAFFYIWHIVFS-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.72
Rot. Bonds7

About 1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one

1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one (PubChem CID 3747627) has the molecular formula C27H30F2N2O5 and a molecular weight of 500.54 g/mol. Its IUPAC name is 1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one
PubChem CID3747627
Molecular FormulaC27H30F2N2O5
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one
SMILESCCC(=O)c1cc(F)c(OCC2CN(C(=O)C3CCN(C(=O)c4ccccc4)CC3)CCO2)c(F)c1
InChIInChI=1S/C27H30F2N2O5/c1-2-24(32)20-14-22(28)25(23(29)15-20)36-17-21-16-31(12-13-35-21)27(34)19-8-10-30(11-9-19)26(33)18-6-4-3-5-7-18/h3-7,14-15,19,21H,2,8-13,16-17H2,1H3
InChIKeyXZYAFFYIWHIVFS-UHFFFAOYSA-N
XLogP3.72
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one?
The IUPAC name of 1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one (CID 3747627) is 1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one.
What is the SMILES notation for 1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one?
The canonical SMILES for 1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one is CCC(=O)c1cc(F)c(OCC2CN(C(=O)C3CCN(C(=O)c4ccccc4)CC3)CCO2)c(F)c1.
What is the InChIKey of 1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one?
The InChIKey is XZYAFFYIWHIVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O5/c1-2-24(32)20-14-22(28)25(23(29)15-20)36-17-21-16-31(12-13-35-21)27(34)19-8-10-30(11-9-19)26(33)18-6-4-3-5-7-18/h3-7,14-15,19,21H,2,8-13,16-17H2,1H3.
What are the key properties of 1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one?
1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one has a molecular weight of 500.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1-benzoylpiperidine-4-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one is sourced from PubChem (CID 3747627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).