[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate

C38H49ClF3N5O5 — CID 147893167

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate (PubChem CID 147893167) has the molecular formula C38H49ClF3N5O5 and a molecular weight of 748.29 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate
• PubChem CID: 147893167
• Molecular Formula: C38H49ClF3N5O5
• Molecular Weight: 748.29 g/mol
• Exact Mass: 747.34
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate
• SMILES: CN1CCCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)CCCC3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1
• InChI: InChI=1S/C38H49ClF3N5O5/c1-45-16-5-17-46(21-20-45)27-12-18-47(19-13-27)35(49)32(24-26-22-29(38(40,41)42)34(43)30(39)23-26)51-33(48)9-4-6-25-10-14-37(15-11-25)28-7-2-3-8-31(28)44-36(50)52-37/h2-3,7-8,22-23,25,27,32H,4-6,9-21,24,43H2,1H3,(H,44,50)/t25?,32-,37?/m1/s1
• InChIKey: ICUBDHIFZNVQMJ-BXMYTUBSSA-N
• XLogP: 6.84
• TPSA: 117.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.29
LogP ≤ 5	6.84
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-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate?

The IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate (CID 147893167) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate.

What is the SMILES notation for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate?

The canonical SMILES for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate is CN1CCCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)CCCC3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.

What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate?

The InChIKey is ICUBDHIFZNVQMJ-BXMYTUBSSA-N. The full InChI is InChI=1S/C38H49ClF3N5O5/c1-45-16-5-17-46(21-20-45)27-12-18-47(19-13-27)35(49)32(24-26-22-29(38(40,41)42)34(43)30(39)23-26)51-33(48)9-4-6-25-10-14-37(15-11-25)28-7-2-3-8-31(28)44-36(50)52-37/h2-3,7-8,22-23,25,27,32H,4-6,9-21,24,43H2,1H3,(H,44,50)/t25?,32-,37?/m1/s1.

What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate?

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate has a molecular weight of 748.29 g/mol, XLogP of 6.84, 9 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-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)butanoate is sourced from PubChem (CID 147893167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).