[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C34H40F6N6O5 — CID 24784822

About [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 24784822) has the molecular formula C34H40F6N6O5 and a molecular weight of 726.72 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 24784822
• Molecular Formula: C34H40F6N6O5
• Molecular Weight: 726.72 g/mol
• Exact Mass: 726.30
• IUPAC Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• SMILES: CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1
• InChI: InChI=1S/C34H40F6N6O5/c1-43-10-6-22(7-11-43)44-14-16-45(17-15-44)29(47)27(20-21-18-24(33(35,36)37)28(41)25(19-21)34(38,39)40)50-31(49)46-12-8-32(9-13-46)23-4-2-3-5-26(23)42-30(48)51-32/h2-5,18-19,22,27H,6-17,20,41H2,1H3,(H,42,48)/t27-/m1/s1
• InChIKey: BKEOOVAQYAQGLC-HHHXNRCGSA-N
• XLogP: 5.15
• TPSA: 120.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.72
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 24784822) is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.

What is the InChIKey of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The InChIKey is BKEOOVAQYAQGLC-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H40F6N6O5/c1-43-10-6-22(7-11-43)44-14-16-45(17-15-44)29(47)27(20-21-18-24(33(35,36)37)28(41)25(19-21)34(38,39)40)50-31(49)46-12-8-32(9-13-46)23-4-2-3-5-26(23)42-30(48)51-32/h2-5,18-19,22,27H,6-17,20,41H2,1H3,(H,42,48)/t27-/m1/s1.

What are the key properties of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 726.72 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 24784822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).