tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate

C42H51F3N4O6 — CID 67330000

About tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate

tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate (PubChem CID 67330000) has the molecular formula C42H51F3N4O6 and a molecular weight of 764.89 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate
• PubChem CID: 67330000
• Molecular Formula: C42H51F3N4O6
• Molecular Weight: 764.89 g/mol
• Exact Mass: 764.38
• IUPAC Name: tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate
• SMILES: CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3c3cccc(-c4ccccc4)c3)cc21
• InChI: InChI=1S/C42H51F3N4O6/c1-9-36(50)46-19-21-48-33-23-31(32(42(43,44)45)24-35(33)54-41(7,8)38(48)52)37(51)49(26(2)3)34-25-47(39(53)55-40(4,5)6)20-18-30(34)29-17-13-16-28(22-29)27-14-11-10-12-15-27/h10-17,22-24,26,30,34H,9,18-21,25H2,1-8H3,(H,46,50)/t30-,34+/m0/s1
• InChIKey: UUNYTBIVRWKKAM-BFGHFXMOSA-N
• XLogP: 8.05
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.89
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate (CID 67330000) is tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate is CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3c3cccc(-c4ccccc4)c3)cc21.

What is the InChIKey of tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate?

The InChIKey is UUNYTBIVRWKKAM-BFGHFXMOSA-N. The full InChI is InChI=1S/C42H51F3N4O6/c1-9-36(50)46-19-21-48-33-23-31(32(42(43,44)45)24-35(33)54-41(7,8)38(48)52)37(51)49(26(2)3)34-25-47(39(53)55-40(4,5)6)20-18-30(34)29-17-13-16-28(22-29)27-14-11-10-12-15-27/h10-17,22-24,26,30,34H,9,18-21,25H2,1-8H3,(H,46,50)/t30-,34+/m0/s1.

What are the key properties of tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate?

tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate has a molecular weight of 764.89 g/mol, XLogP of 8.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 67330000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).