[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

C32H34FN3O5 — CID 69174575

IUPAC[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C(=O)N2CCN(C)CC2)C[C@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C32H34FN3O5/c1-20-25(10-5-11-28(20)33)29-26(30(39)21-6-3-8-23(37)16-21)18-36(32(41)35-14-12-34(2)13-15-35)19-27(29)31(40)22-7-4-9-24(38)17-22/h3-11,16-17,26-27,29,37-38H,12-15,18-19H2,1-2H3/t26-,27+,29?
InChIKeyIQCIGSCDELUQEH-JSFNERCOSA-N
MW559.64 g/mol
LogP4.31
Rot. Bonds5

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

[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 69174575) has the molecular formula C32H34FN3O5 and a molecular weight of 559.64 g/mol. Its IUPAC name is [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
PubChem CID69174575
Molecular FormulaC32H34FN3O5
Molecular Weight559.64 g/mol
Exact Mass559.25
IUPAC Name[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C(=O)N2CCN(C)CC2)C[C@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C32H34FN3O5/c1-20-25(10-5-11-28(20)33)29-26(30(39)21-6-3-8-23(37)16-21)18-36(32(41)35-14-12-34(2)13-15-35)19-27(29)31(40)22-7-4-9-24(38)17-22/h3-11,16-17,26-27,29,37-38H,12-15,18-19H2,1-2H3/t26-,27+,29?
InChIKeyIQCIGSCDELUQEH-JSFNERCOSA-N
XLogP4.31
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 69174575) is [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C(=O)N2CCN(C)CC2)C[C@H]1C(=O)c1cccc(O)c1.
What is the InChIKey of [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is IQCIGSCDELUQEH-JSFNERCOSA-N. The full InChI is InChI=1S/C32H34FN3O5/c1-20-25(10-5-11-28(20)33)29-26(30(39)21-6-3-8-23(37)16-21)18-36(32(41)35-14-12-34(2)13-15-35)19-27(29)31(40)22-7-4-9-24(38)17-22/h3-11,16-17,26-27,29,37-38H,12-15,18-19H2,1-2H3/t26-,27+,29?.
What are the key properties of [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 559.64 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 69174575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).