[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate

C34H41ClF3N5O5 — CID 11520417

IUPAC[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Cl)c(O)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)CC(=O)Nc3ccccc34)CC2)CC1
InChIInChI=1S/C34H41ClF3N5O5/c1-40-10-6-23(7-11-40)41-14-16-42(17-15-41)31(46)28(20-22-18-25(34(36,37)38)30(45)26(35)19-22)48-32(47)43-12-8-33(9-13-43)21-29(44)39-27-5-3-2-4-24(27)33/h2-5,18-19,23,28,45H,6-17,20-21H2,1H3,(H,39,44)/t28-/m1/s1
InChIKeyYVZMVPJJGPYUPX-MUUNZHRXSA-N
MW692.18 g/mol
LogP4.73
Rot. Bonds5

About [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate

[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 11520417) has the molecular formula C34H41ClF3N5O5 and a molecular weight of 692.18 g/mol. Its IUPAC name is [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
PubChem CID11520417
Molecular FormulaC34H41ClF3N5O5
Molecular Weight692.18 g/mol
Exact Mass691.27
IUPAC Name[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Cl)c(O)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)CC(=O)Nc3ccccc34)CC2)CC1
InChIInChI=1S/C34H41ClF3N5O5/c1-40-10-6-23(7-11-40)41-14-16-42(17-15-41)31(46)28(20-22-18-25(34(36,37)38)30(45)26(35)19-22)48-32(47)43-12-8-33(9-13-43)21-29(44)39-27-5-3-2-4-24(27)33/h2-5,18-19,23,28,45H,6-17,20-21H2,1H3,(H,39,44)/t28-/m1/s1
InChIKeyYVZMVPJJGPYUPX-MUUNZHRXSA-N
XLogP4.73
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.18
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (CID 11520417) is [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Cl)c(O)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)CC(=O)Nc3ccccc34)CC2)CC1.
What is the InChIKey of [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?
The InChIKey is YVZMVPJJGPYUPX-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H41ClF3N5O5/c1-40-10-6-23(7-11-40)41-14-16-42(17-15-41)31(46)28(20-22-18-25(34(36,37)38)30(45)26(35)19-22)48-32(47)43-12-8-33(9-13-43)21-29(44)39-27-5-3-2-4-24(27)33/h2-5,18-19,23,28,45H,6-17,20-21H2,1H3,(H,39,44)/t28-/m1/s1.
What are the key properties of [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?
[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 692.18 g/mol, XLogP of 4.73, 5 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-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 11520417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).