(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol

C30H29F3N6O2 — CID 162491483

About (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol

(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol (PubChem CID 162491483) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol.

Molecular Properties

• Compound Name: (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
• PubChem CID: 162491483
• Molecular Formula: C30H29F3N6O2
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.23
• IUPAC Name: (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)c[nH]c2c1
• InChI: InChI=1S/C30H29F3N6O2/c1-17-27(18(2)41-38-17)20-8-9-23-24(12-34-26(23)10-20)28-25(30(31,32)33)13-35-29(37-28)36-21-11-22(40)16-39(15-21)14-19-6-4-3-5-7-19/h3-10,12-13,21-22,34,40H,11,14-16H2,1-2H3,(H,35,36,37)/t21-,22+/m0/s1
• InChIKey: PEVKZHYQBDEPAS-FCHUYYIVSA-N
• XLogP: 5.96
• TPSA: 103.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?

The IUPAC name of (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol (CID 162491483) is (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol.

What is the SMILES notation for (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?

The canonical SMILES for (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)c[nH]c2c1.

What is the InChIKey of (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?

The InChIKey is PEVKZHYQBDEPAS-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-17-27(18(2)41-38-17)20-8-9-23-24(12-34-26(23)10-20)28-25(30(31,32)33)13-35-29(37-28)36-21-11-22(40)16-39(15-21)14-19-6-4-3-5-7-19/h3-10,12-13,21-22,34,40H,11,14-16H2,1-2H3,(H,35,36,37)/t21-,22+/m0/s1.

What are the key properties of (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?

(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol has a molecular weight of 562.60 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol is sourced from PubChem (CID 162491483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).