N-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide

C32H36FN3O5 — CID 68879772

IUPACN-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(CC(=O)NCCN(C)C)C[C@@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C32H36FN3O5/c1-20-25(11-6-12-28(20)33)30-26(31(40)21-7-4-9-23(37)15-21)17-36(19-29(39)34-13-14-35(2)3)18-27(30)32(41)22-8-5-10-24(38)16-22/h4-12,15-16,26-27,30,37-38H,13-14,17-19H2,1-3H3,(H,34,39)/t26-,27-/m0/s1
InChIKeyCLKYPXNGSLMVJV-SVBPBHIXSA-N
MW561.65 g/mol
LogP3.62
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide

N-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide (PubChem CID 68879772) has the molecular formula C32H36FN3O5 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide
PubChem CID68879772
Molecular FormulaC32H36FN3O5
Molecular Weight561.65 g/mol
Exact Mass561.26
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(CC(=O)NCCN(C)C)C[C@@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C32H36FN3O5/c1-20-25(11-6-12-28(20)33)30-26(31(40)21-7-4-9-23(37)15-21)17-36(19-29(39)34-13-14-35(2)3)18-27(30)32(41)22-8-5-10-24(38)16-22/h4-12,15-16,26-27,30,37-38H,13-14,17-19H2,1-3H3,(H,34,39)/t26-,27-/m0/s1
InChIKeyCLKYPXNGSLMVJV-SVBPBHIXSA-N
XLogP3.62
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide (CID 68879772) is N-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide is Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(CC(=O)NCCN(C)C)C[C@@H]1C(=O)c1cccc(O)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide?
The InChIKey is CLKYPXNGSLMVJV-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H36FN3O5/c1-20-25(11-6-12-28(20)33)30-26(31(40)21-7-4-9-23(37)15-21)17-36(19-29(39)34-13-14-35(2)3)18-27(30)32(41)22-8-5-10-24(38)16-22/h4-12,15-16,26-27,30,37-38H,13-14,17-19H2,1-3H3,(H,34,39)/t26-,27-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide?
N-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide has a molecular weight of 561.65 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 68879772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).