tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate

C31H43FN4O3 — CID 59262232

IUPACtert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)C3CCN(Cc4cccc(F)c4)CC3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H43FN4O3/c1-23-20-35(17-18-36(23)30(38)39-31(2,3)4)21-24-9-11-28(12-10-24)33(5)29(37)26-13-15-34(16-14-26)22-25-7-6-8-27(32)19-25/h6-12,19,23,26H,13-18,20-22H2,1-5H3/t23-/m0/s1
InChIKeyVVUROXQCAZSUEW-QHCPKHFHSA-N
MW538.71 g/mol
LogP5.14
Rot. Bonds6

About tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 59262232) has the molecular formula C31H43FN4O3 and a molecular weight of 538.71 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID59262232
Molecular FormulaC31H43FN4O3
Molecular Weight538.71 g/mol
Exact Mass538.33
IUPAC Nametert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)C3CCN(Cc4cccc(F)c4)CC3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H43FN4O3/c1-23-20-35(17-18-36(23)30(38)39-31(2,3)4)21-24-9-11-28(12-10-24)33(5)29(37)26-13-15-34(16-14-26)22-25-7-6-8-27(32)19-25/h6-12,19,23,26H,13-18,20-22H2,1-5H3/t23-/m0/s1
InChIKeyVVUROXQCAZSUEW-QHCPKHFHSA-N
XLogP5.14
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262228
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262145
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-methylcyclobutanecarboxamide
CID 171335916
tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 171396794
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl (2S)-4-[[4-[[5-(3-cyanophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262195
tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 86700730
tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 86700735
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 59262232) is tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2ccc(N(C)C(=O)C3CCN(Cc4cccc(F)c4)CC3)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is VVUROXQCAZSUEW-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H43FN4O3/c1-23-20-35(17-18-36(23)30(38)39-31(2,3)4)21-24-9-11-28(12-10-24)33(5)29(37)26-13-15-34(16-14-26)22-25-7-6-8-27(32)19-25/h6-12,19,23,26H,13-18,20-22H2,1-5H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 538.71 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59262232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).