[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone

C31H31FN2O5 — CID 69173282

IUPAC[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C(=O)C2CN(C)C2)C[C@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C31H31FN2O5/c1-18-24(10-5-11-27(18)32)28-25(29(37)19-6-3-8-22(35)12-19)16-34(31(39)21-14-33(2)15-21)17-26(28)30(38)20-7-4-9-23(36)13-20/h3-13,21,25-26,28,35-36H,14-17H2,1-2H3/t25-,26+,28?
InChIKeyQRRULYVTIQAYAO-XFAILSGYSA-N
MW530.60 g/mol
LogP4.03
Rot. Bonds6

About [(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone

[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone (PubChem CID 69173282) has the molecular formula C31H31FN2O5 and a molecular weight of 530.60 g/mol. Its IUPAC name is [(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone
PubChem CID69173282
Molecular FormulaC31H31FN2O5
Molecular Weight530.60 g/mol
Exact Mass530.22
IUPAC Name[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C(=O)C2CN(C)C2)C[C@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C31H31FN2O5/c1-18-24(10-5-11-27(18)32)28-25(29(37)19-6-3-8-22(35)12-19)16-34(31(39)21-14-33(2)15-21)17-26(28)30(38)20-7-4-9-23(36)13-20/h3-13,21,25-26,28,35-36H,14-17H2,1-2H3/t25-,26+,28?
InChIKeyQRRULYVTIQAYAO-XFAILSGYSA-N
XLogP4.03
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone?
The IUPAC name of [(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone (CID 69173282) is [(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone.
What is the SMILES notation for [(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone?
The canonical SMILES for [(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone is Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C(=O)C2CN(C)C2)C[C@H]1C(=O)c1cccc(O)c1.
What is the InChIKey of [(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone?
The InChIKey is QRRULYVTIQAYAO-XFAILSGYSA-N. The full InChI is InChI=1S/C31H31FN2O5/c1-18-24(10-5-11-27(18)32)28-25(29(37)19-6-3-8-22(35)12-19)16-34(31(39)21-14-33(2)15-21)17-26(28)30(38)20-7-4-9-23(36)13-20/h3-13,21,25-26,28,35-36H,14-17H2,1-2H3/t25-,26+,28?.
What are the key properties of [(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone?
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone has a molecular weight of 530.60 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone is sourced from PubChem (CID 69173282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).