[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C33H40ClF3N6O5 — CID 11563840

IUPAC[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILESCN1CCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1
InChIInChI=1S/C33H40ClF3N6O5/c1-40-14-16-41(17-15-40)22-6-10-42(11-7-22)29(44)27(20-21-18-24(33(35,36)37)28(38)25(34)19-21)47-31(46)43-12-8-32(9-13-43)23-4-2-3-5-26(23)39-30(45)48-32/h2-5,18-19,22,27H,6-17,20,38H2,1H3,(H,39,45)/t27-/m1/s1
InChIKeyBFPCCVPVZNYTAV-HHHXNRCGSA-N
MW693.17 g/mol
LogP4.78
Rot. Bonds5

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

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 11563840) has the molecular formula C33H40ClF3N6O5 and a molecular weight of 693.17 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-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-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
PubChem CID11563840
Molecular FormulaC33H40ClF3N6O5
Molecular Weight693.17 g/mol
Exact Mass692.27
IUPAC Name[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILESCN1CCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1
InChIInChI=1S/C33H40ClF3N6O5/c1-40-14-16-41(17-15-40)22-6-10-42(11-7-22)29(44)27(20-21-18-24(33(35,36)37)28(38)25(34)19-21)47-31(46)43-12-8-32(9-13-43)23-4-2-3-5-26(23)39-30(45)48-32/h2-5,18-19,22,27H,6-17,20,38H2,1H3,(H,39,45)/t27-/m1/s1
InChIKeyBFPCCVPVZNYTAV-HHHXNRCGSA-N
XLogP4.78
TPSA120.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.17
LogP ≤ 54.78
H-Bond Donors ≤ 52
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-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-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-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 11563840) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-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-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-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-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is CN1CCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)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-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The InChIKey is BFPCCVPVZNYTAV-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H40ClF3N6O5/c1-40-14-16-41(17-15-40)22-6-10-42(11-7-22)29(44)27(20-21-18-24(33(35,36)37)28(38)25(34)19-21)47-31(46)43-12-8-32(9-13-43)23-4-2-3-5-26(23)39-30(45)48-32/h2-5,18-19,22,27H,6-17,20,38H2,1H3,(H,39,45)/t27-/m1/s1.
What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 693.17 g/mol, XLogP of 4.78, 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-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 11563840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).