N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C27H38F2N4O3 — CID 45486957

About N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 45486957) has the molecular formula C27H38F2N4O3 and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 45486957
• Molecular Formula: C27H38F2N4O3
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.29
• IUPAC Name: N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](NO)NC1
• InChI: InChI=1S/C27H38F2N4O3/c1-17(34)32-23(12-18-10-21(28)14-22(29)11-18)24(35)15-31-27(9-8-25(33-36)30-16-27)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-25,30-31,33,35-36H,8-9,12,15-16H2,1-4H3,(H,32,34)/t23-,24+,25-,27-/m0/s1
• InChIKey: TYBWKRPHNREMTD-SFIUMABJSA-N
• XLogP: 2.84
• TPSA: 105.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 45486957) is N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](NO)NC1.

What is the InChIKey of N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is TYBWKRPHNREMTD-SFIUMABJSA-N. The full InChI is InChI=1S/C27H38F2N4O3/c1-17(34)32-23(12-18-10-21(28)14-22(29)11-18)24(35)15-31-27(9-8-25(33-36)30-16-27)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-25,30-31,33,35-36H,8-9,12,15-16H2,1-4H3,(H,32,34)/t23-,24+,25-,27-/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 504.62 g/mol, XLogP of 2.84, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 45486957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).