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

C36H44F6N6O5 — CID 58977047

IUPAC[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILESCCCC1CCNCC1N1CCN(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/C36H44F6N6O5/c1-2-5-23-8-11-44-21-28(23)46-14-16-47(17-15-46)31(49)29(20-22-18-25(35(37,38)39)30(43)26(19-22)36(40,41)42)52-33(51)48-12-9-34(10-13-48)24-6-3-4-7-27(24)45-32(50)53-34/h3-4,6-7,18-19,23,28-29,44H,2,5,8-17,20-21,43H2,1H3,(H,45,50)/t23?,28?,29-/m1/s1
InChIKeyXFBHXOJLMXOLTG-ROPCGAEQSA-N
MW754.77 g/mol
LogP5.83
Rot. Bonds7

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

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 58977047) has the molecular formula C36H44F6N6O5 and a molecular weight of 754.77 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-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-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
PubChem CID58977047
Molecular FormulaC36H44F6N6O5
Molecular Weight754.77 g/mol
Exact Mass754.33
IUPAC Name[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILESCCCC1CCNCC1N1CCN(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/C36H44F6N6O5/c1-2-5-23-8-11-44-21-28(23)46-14-16-47(17-15-46)31(49)29(20-22-18-25(35(37,38)39)30(43)26(19-22)36(40,41)42)52-33(51)48-12-9-34(10-13-48)24-6-3-4-7-27(24)45-32(50)53-34/h3-4,6-7,18-19,23,28-29,44H,2,5,8-17,20-21,43H2,1H3,(H,45,50)/t23?,28?,29-/m1/s1
InChIKeyXFBHXOJLMXOLTG-ROPCGAEQSA-N
XLogP5.83
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.77
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-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-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 58977047) is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-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-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-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-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is CCCC1CCNCC1N1CCN(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-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The InChIKey is XFBHXOJLMXOLTG-ROPCGAEQSA-N. The full InChI is InChI=1S/C36H44F6N6O5/c1-2-5-23-8-11-44-21-28(23)46-14-16-47(17-15-46)31(49)29(20-22-18-25(35(37,38)39)30(43)26(19-22)36(40,41)42)52-33(51)48-12-9-34(10-13-48)24-6-3-4-7-27(24)45-32(50)53-34/h3-4,6-7,18-19,23,28-29,44H,2,5,8-17,20-21,43H2,1H3,(H,45,50)/t23?,28?,29-/m1/s1.
What are the key properties of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 754.77 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 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-oxo-1-[4-(4-propylpiperidin-3-yl)piperazin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58977047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).