[(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone

C28H30FN3O5 — CID 69186093

IUPAC[(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone
SMILESCOc1cccc(C(=O)[C@H]2CN(CCO)C[C@H](C(=O)c3cccc(OC)n3)C2c2cccc(F)c2C)n1
InChIInChI=1S/C28H30FN3O5/c1-17-18(7-4-8-21(17)29)26-19(27(34)22-9-5-11-24(30-22)36-2)15-32(13-14-33)16-20(26)28(35)23-10-6-12-25(31-23)37-3/h4-12,19-20,26,33H,13-16H2,1-3H3/t19-,20-/m0/s1
InChIKeyKVHXZSVDTJPONZ-PMACEKPBSA-N
MW507.56 g/mol
LogP3.33
Rot. Bonds9

About [(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone

[(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone (PubChem CID 69186093) has the molecular formula C28H30FN3O5 and a molecular weight of 507.56 g/mol. Its IUPAC name is [(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone
PubChem CID69186093
Molecular FormulaC28H30FN3O5
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC Name[(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone
SMILESCOc1cccc(C(=O)[C@H]2CN(CCO)C[C@H](C(=O)c3cccc(OC)n3)C2c2cccc(F)c2C)n1
InChIInChI=1S/C28H30FN3O5/c1-17-18(7-4-8-21(17)29)26-19(27(34)22-9-5-11-24(30-22)36-2)15-32(13-14-33)16-20(26)28(35)23-10-6-12-25(31-23)37-3/h4-12,19-20,26,33H,13-16H2,1-3H3/t19-,20-/m0/s1
InChIKeyKVHXZSVDTJPONZ-PMACEKPBSA-N
XLogP3.33
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone?
The IUPAC name of [(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone (CID 69186093) is [(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone.
What is the SMILES notation for [(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone?
The canonical SMILES for [(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone is COc1cccc(C(=O)[C@H]2CN(CCO)C[C@H](C(=O)c3cccc(OC)n3)C2c2cccc(F)c2C)n1.
What is the InChIKey of [(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone?
The InChIKey is KVHXZSVDTJPONZ-PMACEKPBSA-N. The full InChI is InChI=1S/C28H30FN3O5/c1-17-18(7-4-8-21(17)29)26-19(27(34)22-9-5-11-24(30-22)36-2)15-32(13-14-33)16-20(26)28(35)23-10-6-12-25(31-23)37-3/h4-12,19-20,26,33H,13-16H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of [(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone?
[(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone has a molecular weight of 507.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone is sourced from PubChem (CID 69186093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).