[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C35H40F6N6O5 — CID 58977044

IUPAC[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILESCN1CC2CC1CN2C1CCN(C(=O)[C@@H](Cc2cc(C(F)(F)F)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1
InChIInChI=1S/C35H40F6N6O5/c1-44-18-23-17-22(44)19-47(23)21-6-10-45(11-7-21)30(48)28(16-20-14-25(34(36,37)38)29(42)26(15-20)35(39,40)41)51-32(50)46-12-8-33(9-13-46)24-4-2-3-5-27(24)43-31(49)52-33/h2-5,14-15,21-23,28H,6-13,16-19,42H2,1H3,(H,43,49)/t22?,23?,28-/m1/s1
InChIKeyIHMNZEYJEQFBEW-BTOOTBGFSA-N
MW738.73 g/mol
LogP5.29
Rot. Bonds5

About [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 58977044) has the molecular formula C35H40F6N6O5 and a molecular weight of 738.73 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
PubChem CID58977044
Molecular FormulaC35H40F6N6O5
Molecular Weight738.73 g/mol
Exact Mass738.30
IUPAC Name[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILESCN1CC2CC1CN2C1CCN(C(=O)[C@@H](Cc2cc(C(F)(F)F)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1
InChIInChI=1S/C35H40F6N6O5/c1-44-18-23-17-22(44)19-47(23)21-6-10-45(11-7-21)30(48)28(16-20-14-25(34(36,37)38)29(42)26(15-20)35(39,40)41)51-32(50)46-12-8-33(9-13-46)24-4-2-3-5-27(24)43-31(49)52-33/h2-5,14-15,21-23,28H,6-13,16-19,42H2,1H3,(H,43,49)/t22?,23?,28-/m1/s1
InChIKeyIHMNZEYJEQFBEW-BTOOTBGFSA-N
XLogP5.29
TPSA120.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.73
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 58977044) is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is CN1CC2CC1CN2C1CCN(C(=O)[C@@H](Cc2cc(C(F)(F)F)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1.
What is the InChIKey of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The InChIKey is IHMNZEYJEQFBEW-BTOOTBGFSA-N. The full InChI is InChI=1S/C35H40F6N6O5/c1-44-18-23-17-22(44)19-47(23)21-6-10-45(11-7-21)30(48)28(16-20-14-25(34(36,37)38)29(42)26(15-20)35(39,40)41)51-32(50)46-12-8-33(9-13-46)24-4-2-3-5-27(24)43-31(49)52-33/h2-5,14-15,21-23,28H,6-13,16-19,42H2,1H3,(H,43,49)/t22?,23?,28-/m1/s1.
What are the key properties of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 738.73 g/mol, XLogP of 5.29, 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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58977044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).