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

C34H42ClF3N6O4 — CID 11657670

IUPAC[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCNCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H42ClF3N6O4/c1-39-30-25(34(36,37)38)18-22(19-26(30)35)20-28(31(46)43-12-6-23(7-13-43)42-16-10-40-11-17-42)48-32(47)44-14-8-33(9-15-44)21-29(45)41-27-5-3-2-4-24(27)33/h2-5,18-19,23,28,39-40H,6-17,20-21H2,1H3,(H,41,45)/t28-/m1/s1
InChIKeyKESNHYCQOYKOAN-MUUNZHRXSA-N
MW691.20 g/mol
LogP4.72
Rot. Bonds6

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

[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 11657670) has the molecular formula C34H42ClF3N6O4 and a molecular weight of 691.20 g/mol. Its IUPAC name is [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
PubChem CID11657670
Molecular FormulaC34H42ClF3N6O4
Molecular Weight691.20 g/mol
Exact Mass690.29
IUPAC Name[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCNCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H42ClF3N6O4/c1-39-30-25(34(36,37)38)18-22(19-26(30)35)20-28(31(46)43-12-6-23(7-13-43)42-16-10-40-11-17-42)48-32(47)44-14-8-33(9-15-44)21-29(45)41-27-5-3-2-4-24(27)33/h2-5,18-19,23,28,39-40H,6-17,20-21H2,1H3,(H,41,45)/t28-/m1/s1
InChIKeyKESNHYCQOYKOAN-MUUNZHRXSA-N
XLogP4.72
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.20
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (CID 11657670) is [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is CNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCNCC3)CC2)cc1C(F)(F)F.
What is the InChIKey of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?
The InChIKey is KESNHYCQOYKOAN-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H42ClF3N6O4/c1-39-30-25(34(36,37)38)18-22(19-26(30)35)20-28(31(46)43-12-6-23(7-13-43)42-16-10-40-11-17-42)48-32(47)44-14-8-33(9-15-44)21-29(45)41-27-5-3-2-4-24(27)33/h2-5,18-19,23,28,39-40H,6-17,20-21H2,1H3,(H,41,45)/t28-/m1/s1.
What are the key properties of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?
[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 691.20 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 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-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 11657670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).