(2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one

C36H42FN3O5 — CID 25101597

IUPAC(2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(CCC[C@H](C(=O)N2CCC2)N(C)C)C[C@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C36H42FN3O5/c1-23-28(13-6-14-31(23)37)33-29(34(43)24-9-4-11-26(41)19-24)21-39(22-30(33)35(44)25-10-5-12-27(42)20-25)16-7-15-32(38(2)3)36(45)40-17-8-18-40/h4-6,9-14,19-20,29-30,32-33,41-42H,7-8,15-18,21-22H2,1-3H3/t29-,30+,32-,33?/m1/s1
InChIKeyXQHPSXJWEPPQFW-IJZVHHGUSA-N
MW615.75 g/mol
LogP4.89
Rot. Bonds11

About (2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one

(2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one (PubChem CID 25101597) has the molecular formula C36H42FN3O5 and a molecular weight of 615.75 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one
PubChem CID25101597
Molecular FormulaC36H42FN3O5
Molecular Weight615.75 g/mol
Exact Mass615.31
IUPAC Name(2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(CCC[C@H](C(=O)N2CCC2)N(C)C)C[C@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C36H42FN3O5/c1-23-28(13-6-14-31(23)37)33-29(34(43)24-9-4-11-26(41)19-24)21-39(22-30(33)35(44)25-10-5-12-27(42)20-25)16-7-15-32(38(2)3)36(45)40-17-8-18-40/h4-6,9-14,19-20,29-30,32-33,41-42H,7-8,15-18,21-22H2,1-3H3/t29-,30+,32-,33?/m1/s1
InChIKeyXQHPSXJWEPPQFW-IJZVHHGUSA-N
XLogP4.89
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.75
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one (CID 25101597) is (2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one is Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(CCC[C@H](C(=O)N2CCC2)N(C)C)C[C@H]1C(=O)c1cccc(O)c1.
What is the InChIKey of (2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one?
The InChIKey is XQHPSXJWEPPQFW-IJZVHHGUSA-N. The full InChI is InChI=1S/C36H42FN3O5/c1-23-28(13-6-14-31(23)37)33-29(34(43)24-9-4-11-26(41)19-24)21-39(22-30(33)35(44)25-10-5-12-27(42)20-25)16-7-15-32(38(2)3)36(45)40-17-8-18-40/h4-6,9-14,19-20,29-30,32-33,41-42H,7-8,15-18,21-22H2,1-3H3/t29-,30+,32-,33?/m1/s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one?
(2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one has a molecular weight of 615.75 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 25101597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).