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

C32H36ClFN2O3 — CID 69152970

IUPACtert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESC=CCC(C(=O)NCc1cc(Cl)cc2ccccc12)C1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H36ClFN2O3/c1-5-8-28(29(37)35-21-23-20-25(33)19-22-9-6-7-10-27(22)23)32(24-11-13-26(34)14-12-24)15-17-36(18-16-32)30(38)39-31(2,3)4/h5-7,9-14,19-20,28H,1,8,15-18,21H2,2-4H3,(H,35,37)
InChIKeyUFYHSEVFJNWERS-UHFFFAOYSA-N
MW551.10 g/mol
LogP7.41
Rot. Bonds7

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

tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 69152970) has the molecular formula C32H36ClFN2O3 and a molecular weight of 551.10 g/mol. Its IUPAC name is tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID69152970
Molecular FormulaC32H36ClFN2O3
Molecular Weight551.10 g/mol
Exact Mass550.24
IUPAC Nametert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESC=CCC(C(=O)NCc1cc(Cl)cc2ccccc12)C1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H36ClFN2O3/c1-5-8-28(29(37)35-21-23-20-25(33)19-22-9-6-7-10-27(22)23)32(24-11-13-26(34)14-12-24)15-17-36(18-16-32)30(38)39-31(2,3)4/h5-7,9-14,19-20,28H,1,8,15-18,21H2,2-4H3,(H,35,37)
InChIKeyUFYHSEVFJNWERS-UHFFFAOYSA-N
XLogP7.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.10
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 69152970) is tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate is C=CCC(C(=O)NCc1cc(Cl)cc2ccccc12)C1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is UFYHSEVFJNWERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN2O3/c1-5-8-28(29(37)35-21-23-20-25(33)19-22-9-6-7-10-27(22)23)32(24-11-13-26(34)14-12-24)15-17-36(18-16-32)30(38)39-31(2,3)4/h5-7,9-14,19-20,28H,1,8,15-18,21H2,2-4H3,(H,35,37).
What are the key properties of tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 551.10 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 69152970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).