tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate

C31H34ClFN2O4 — CID 87716165

IUPACtert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)(C(CC=O)C(=O)NCc2cc(Cl)cc3ccccc23)CC1
InChIInChI=1S/C31H34ClFN2O4/c1-30(2,3)39-29(38)35-15-13-31(14-16-35,23-8-10-25(33)11-9-23)27(12-17-36)28(37)34-20-22-19-24(32)18-21-6-4-5-7-26(21)22/h4-11,17-19,27H,12-16,20H2,1-3H3,(H,34,37)
InChIKeyDZGFYSGUTGDGEV-UHFFFAOYSA-N
MW553.07 g/mol
LogP6.42
Rot. Bonds7

About tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 87716165) has the molecular formula C31H34ClFN2O4 and a molecular weight of 553.07 g/mol. Its IUPAC name is tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID87716165
Molecular FormulaC31H34ClFN2O4
Molecular Weight553.07 g/mol
Exact Mass552.22
IUPAC Nametert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)(C(CC=O)C(=O)NCc2cc(Cl)cc3ccccc23)CC1
InChIInChI=1S/C31H34ClFN2O4/c1-30(2,3)39-29(38)35-15-13-31(14-16-35,23-8-10-25(33)11-9-23)27(12-17-36)28(37)34-20-22-19-24(32)18-21-6-4-5-7-26(21)22/h4-11,17-19,27H,12-16,20H2,1-3H3,(H,34,37)
InChIKeyDZGFYSGUTGDGEV-UHFFFAOYSA-N
XLogP6.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)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

Related Compounds

tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 69152970
tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 68932144
tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 68841540
methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate
CID 67404482
tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate
CID 174479489
tert-butyl 4-(1-amino-2-oxopropyl)-4-phenylpiperidine-1-carboxylate
CID 66863325
N-[(3,5-dichlorophenyl)methyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide
CID 91011117
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
CID 58727838
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[(2-fluorophenyl)methyl]-4-methoxypiperidine-1-carboxylate
CID 18794739
tert-butyl 4-[2-[[1-(4-fluorophenyl)cyclopentyl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 56503091

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 87716165) is tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)(C(CC=O)C(=O)NCc2cc(Cl)cc3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is DZGFYSGUTGDGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN2O4/c1-30(2,3)39-29(38)35-15-13-31(14-16-35,23-8-10-25(33)11-9-23)27(12-17-36)28(37)34-20-22-19-24(32)18-21-6-4-5-7-26(21)22/h4-11,17-19,27H,12-16,20H2,1-3H3,(H,34,37).
What are the key properties of tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 553.07 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 87716165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).