[(2R)-3-[3-chloro-4-(methylamino)-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

C34H42ClF3N6O5 — CID 11614589

IUPAC[(2R)-3-[3-chloro-4-(methylamino)-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
SMILESCNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H42ClF3N6O5/c1-39-29-25(34(36,37)38)19-22(20-26(29)35)21-28(30(45)43-11-7-23(8-12-43)42-17-15-41(2)16-18-42)48-32(47)44-13-9-33(10-14-44)24-5-3-4-6-27(24)40-31(46)49-33/h3-6,19-20,23,28,39H,7-18,21H2,1-2H3,(H,40,46)/t28-/m1/s1
InChIKeyAOYLRAORPBQLQN-MUUNZHRXSA-N
MW707.19 g/mol
LogP5.24
Rot. Bonds6

About [(2R)-3-[3-chloro-4-(methylamino)-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-[3-chloro-4-(methylamino)-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 11614589) has the molecular formula C34H42ClF3N6O5 and a molecular weight of 707.19 g/mol. Its IUPAC name is [(2R)-3-[3-chloro-4-(methylamino)-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-[3-chloro-4-(methylamino)-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 CID11614589
Molecular FormulaC34H42ClF3N6O5
Molecular Weight707.19 g/mol
Exact Mass706.29
IUPAC Name[(2R)-3-[3-chloro-4-(methylamino)-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
SMILESCNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H42ClF3N6O5/c1-39-29-25(34(36,37)38)19-22(20-26(29)35)21-28(30(45)43-11-7-23(8-12-43)42-17-15-41(2)16-18-42)48-32(47)44-13-9-33(10-14-44)24-5-3-4-6-27(24)40-31(46)49-33/h3-6,19-20,23,28,39H,7-18,21H2,1-2H3,(H,40,46)/t28-/m1/s1
InChIKeyAOYLRAORPBQLQN-MUUNZHRXSA-N
XLogP5.24
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.19
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R)-3-[3-chloro-4-(methylamino)-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 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-[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-[3-chloro-4-(methylamino)-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 11614589) is [(2R)-3-[3-chloro-4-(methylamino)-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-[3-chloro-4-(methylamino)-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-[3-chloro-4-(methylamino)-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 CNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of [(2R)-3-[3-chloro-4-(methylamino)-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 AOYLRAORPBQLQN-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H42ClF3N6O5/c1-39-29-25(34(36,37)38)19-22(20-26(29)35)21-28(30(45)43-11-7-23(8-12-43)42-17-15-41(2)16-18-42)48-32(47)44-13-9-33(10-14-44)24-5-3-4-6-27(24)40-31(46)49-33/h3-6,19-20,23,28,39H,7-18,21H2,1-2H3,(H,40,46)/t28-/m1/s1.
What are the key properties of [(2R)-3-[3-chloro-4-(methylamino)-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-[3-chloro-4-(methylamino)-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 707.19 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[3-chloro-4-(methylamino)-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 11614589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).