N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide

C28H35F3N6O2 — CID 46076964

About N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide

N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide (PubChem CID 46076964) has the molecular formula C28H35F3N6O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide
• PubChem CID: 46076964
• Molecular Formula: C28H35F3N6O2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.28
• IUPAC Name: N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide
• SMILES: CC(C)Cc1nc(N2CCCN(C(=O)NC3CCCCC3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
• InChI: InChI=1S/C28H35F3N6O2/c1-18(2)16-22-33-25(36-12-7-13-37(15-14-36)27(38)32-21-10-4-3-5-11-21)23-24(35-39-26(23)34-22)19-8-6-9-20(17-19)28(29,30)31/h6,8-9,17-18,21H,3-5,7,10-16H2,1-2H3,(H,32,38)
• InChIKey: UYNOAPZJLAKVKF-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 87.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide?

The IUPAC name of N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide (CID 46076964) is N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide is CC(C)Cc1nc(N2CCCN(C(=O)NC3CCCCC3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1.

What is the InChIKey of N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide?

The InChIKey is UYNOAPZJLAKVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O2/c1-18(2)16-22-33-25(36-12-7-13-37(15-14-36)27(38)32-21-10-4-3-5-11-21)23-24(35-39-26(23)34-22)19-8-6-9-20(17-19)28(29,30)31/h6,8-9,17-18,21H,3-5,7,10-16H2,1-2H3,(H,32,38).

What are the key properties of N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide?

N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 46076964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).