5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one

C33H39FN2O4 — CID 69174513

IUPAC5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one
SMILESCNC(CCC[C@H]1CNC[C@@H](C(=O)c2cccc(OC)c2)[C@H]1c1cccc(F)c1C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C33H39FN2O4/c1-21-27(14-8-15-29(21)34)31-24(19-36-20-28(31)32(37)22-9-5-12-25(17-22)39-3)11-7-16-30(35-2)33(38)23-10-6-13-26(18-23)40-4/h5-6,8-10,12-15,17-18,24,28,30-31,35-36H,7,11,16,19-20H2,1-4H3/t24-,28+,30?,31+/m0/s1
InChIKeyXYVPKGIAAPVVNH-VYPCAAQCSA-N
MW546.68 g/mol
LogP5.59
Rot. Bonds12

About 5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one

5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one (PubChem CID 69174513) has the molecular formula C33H39FN2O4 and a molecular weight of 546.68 g/mol. Its IUPAC name is 5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one.

Molecular Properties

Compound Name5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one
PubChem CID69174513
Molecular FormulaC33H39FN2O4
Molecular Weight546.68 g/mol
Exact Mass546.29
IUPAC Name5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one
SMILESCNC(CCC[C@H]1CNC[C@@H](C(=O)c2cccc(OC)c2)[C@H]1c1cccc(F)c1C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C33H39FN2O4/c1-21-27(14-8-15-29(21)34)31-24(19-36-20-28(31)32(37)22-9-5-12-25(17-22)39-3)11-7-16-30(35-2)33(38)23-10-6-13-26(18-23)40-4/h5-6,8-10,12-15,17-18,24,28,30-31,35-36H,7,11,16,19-20H2,1-4H3/t24-,28+,30?,31+/m0/s1
InChIKeyXYVPKGIAAPVVNH-VYPCAAQCSA-N
XLogP5.59
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one?
The IUPAC name of 5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one (CID 69174513) is 5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one.
What is the SMILES notation for 5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one?
The canonical SMILES for 5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one is CNC(CCC[C@H]1CNC[C@@H](C(=O)c2cccc(OC)c2)[C@H]1c1cccc(F)c1C)C(=O)c1cccc(OC)c1.
What is the InChIKey of 5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one?
The InChIKey is XYVPKGIAAPVVNH-VYPCAAQCSA-N. The full InChI is InChI=1S/C33H39FN2O4/c1-21-27(14-8-15-29(21)34)31-24(19-36-20-28(31)32(37)22-9-5-12-25(17-22)39-3)11-7-16-30(35-2)33(38)23-10-6-13-26(18-23)40-4/h5-6,8-10,12-15,17-18,24,28,30-31,35-36H,7,11,16,19-20H2,1-4H3/t24-,28+,30?,31+/m0/s1.
What are the key properties of 5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one?
5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one has a molecular weight of 546.68 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one is sourced from PubChem (CID 69174513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).