[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C34H41ClF3N5O5 — CID 11563835

IUPAC[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILESCNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H41ClF3N5O5/c1-39-29-25(34(36,37)38)19-22(20-26(29)35)21-28(30(44)42-15-9-23(10-16-42)41-13-5-2-6-14-41)47-32(46)43-17-11-33(12-18-43)24-7-3-4-8-27(24)40-31(45)48-33/h3-4,7-8,19-20,23,28,39H,2,5-6,9-18,21H2,1H3,(H,40,45)/t28-/m1/s1
InChIKeyWZSWXJWYINBTAW-MUUNZHRXSA-N
MW692.18 g/mol
LogP6.48
Rot. Bonds6

About [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 11563835) has the molecular formula C34H41ClF3N5O5 and a molecular weight of 692.18 g/mol. Its IUPAC name is [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
PubChem CID11563835
Molecular FormulaC34H41ClF3N5O5
Molecular Weight692.18 g/mol
Exact Mass691.27
IUPAC Name[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILESCNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H41ClF3N5O5/c1-39-29-25(34(36,37)38)19-22(20-26(29)35)21-28(30(44)42-15-9-23(10-16-42)41-13-5-2-6-14-41)47-32(46)43-17-11-33(12-18-43)24-7-3-4-8-27(24)40-31(45)48-33/h3-4,7-8,19-20,23,28,39H,2,5-6,9-18,21H2,1H3,(H,40,45)/t28-/m1/s1
InChIKeyWZSWXJWYINBTAW-MUUNZHRXSA-N
XLogP6.48
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.18
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 11563835) is [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is CNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc1C(F)(F)F.
What is the InChIKey of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The InChIKey is WZSWXJWYINBTAW-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H41ClF3N5O5/c1-39-29-25(34(36,37)38)19-22(20-26(29)35)21-28(30(44)42-15-9-23(10-16-42)41-13-5-2-6-14-41)47-32(46)43-17-11-33(12-18-43)24-7-3-4-8-27(24)40-31(45)48-33/h3-4,7-8,19-20,23,28,39H,2,5-6,9-18,21H2,1H3,(H,40,45)/t28-/m1/s1.
What are the key properties of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 692.18 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 11563835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).