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

C29H30FNO5 — CID 16725783

IUPAC[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C[C@@H](C)O)C[C@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C29H30FNO5/c1-17(32)14-31-15-24(28(35)19-6-3-8-21(33)12-19)27(23-10-5-11-26(30)18(23)2)25(16-31)29(36)20-7-4-9-22(34)13-20/h3-13,17,24-25,27,32-34H,14-16H2,1-2H3/t17-,24-,25+,27?/m1/s1
InChIKeyZHGAJOZWCXLDEJ-WYVULVFSSA-N
MW491.56 g/mol
LogP4.32
Rot. Bonds7

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

[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 16725783) has the molecular formula C29H30FNO5 and a molecular weight of 491.56 g/mol. Its IUPAC name is [(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
PubChem CID16725783
Molecular FormulaC29H30FNO5
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C[C@@H](C)O)C[C@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C29H30FNO5/c1-17(32)14-31-15-24(28(35)19-6-3-8-21(33)12-19)27(23-10-5-11-26(30)18(23)2)25(16-31)29(36)20-7-4-9-22(34)13-20/h3-13,17,24-25,27,32-34H,14-16H2,1-2H3/t17-,24-,25+,27?/m1/s1
InChIKeyZHGAJOZWCXLDEJ-WYVULVFSSA-N
XLogP4.32
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 16725783) is [(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C[C@@H](C)O)C[C@H]1C(=O)c1cccc(O)c1.
What is the InChIKey of [(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is ZHGAJOZWCXLDEJ-WYVULVFSSA-N. The full InChI is InChI=1S/C29H30FNO5/c1-17(32)14-31-15-24(28(35)19-6-3-8-21(33)12-19)27(23-10-5-11-26(30)18(23)2)25(16-31)29(36)20-7-4-9-22(34)13-20/h3-13,17,24-25,27,32-34H,14-16H2,1-2H3/t17-,24-,25+,27?/m1/s1.
What are the key properties of [(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 491.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 16725783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).