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

C34H40FN3O5 — CID 25101598

IUPAC(2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide
SMILESCNC(=O)[C@@H](CCCN1C[C@H](C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)[C@H](C(=O)c2cccc(O)c2)C1)N(C)C
InChIInChI=1S/C34H40FN3O5/c1-21-26(13-7-14-29(21)35)31-27(32(41)22-9-5-11-24(39)17-22)19-38(16-8-15-30(37(3)4)34(43)36-2)20-28(31)33(42)23-10-6-12-25(40)18-23/h5-7,9-14,17-18,27-28,30-31,39-40H,8,15-16,19-20H2,1-4H3,(H,36,43)/t27-,28+,30-,31?/m1/s1
InChIKeyKOOBSEKHVDRMJV-BPGYTKDHSA-N
MW589.71 g/mol
LogP4.40
Rot. Bonds11

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

(2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide (PubChem CID 25101598) has the molecular formula C34H40FN3O5 and a molecular weight of 589.71 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide
PubChem CID25101598
Molecular FormulaC34H40FN3O5
Molecular Weight589.71 g/mol
Exact Mass589.30
IUPAC Name(2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide
SMILESCNC(=O)[C@@H](CCCN1C[C@H](C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)[C@H](C(=O)c2cccc(O)c2)C1)N(C)C
InChIInChI=1S/C34H40FN3O5/c1-21-26(13-7-14-29(21)35)31-27(32(41)22-9-5-11-24(39)17-22)19-38(16-8-15-30(37(3)4)34(43)36-2)20-28(31)33(42)23-10-6-12-25(40)18-23/h5-7,9-14,17-18,27-28,30-31,39-40H,8,15-16,19-20H2,1-4H3,(H,36,43)/t27-,28+,30-,31?/m1/s1
InChIKeyKOOBSEKHVDRMJV-BPGYTKDHSA-N
XLogP4.40
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide?
The IUPAC name of (2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide (CID 25101598) is (2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide.
What is the SMILES notation for (2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide?
The canonical SMILES for (2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide is CNC(=O)[C@@H](CCCN1C[C@H](C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)[C@H](C(=O)c2cccc(O)c2)C1)N(C)C.
What is the InChIKey of (2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide?
The InChIKey is KOOBSEKHVDRMJV-BPGYTKDHSA-N. The full InChI is InChI=1S/C34H40FN3O5/c1-21-26(13-7-14-29(21)35)31-27(32(41)22-9-5-11-24(39)17-22)19-38(16-8-15-30(37(3)4)34(43)36-2)20-28(31)33(42)23-10-6-12-25(40)18-23/h5-7,9-14,17-18,27-28,30-31,39-40H,8,15-16,19-20H2,1-4H3,(H,36,43)/t27-,28+,30-,31?/m1/s1.
What are the key properties of (2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide?
(2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide has a molecular weight of 589.71 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide is sourced from PubChem (CID 25101598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).