tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate

C30H35FN4O4 — CID 59262228

IUPACtert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccc(F)cc4)cn3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H35FN4O4/c1-21-19-34(16-17-35(21)29(37)39-30(2,3)4)20-22-6-10-24(11-7-22)33(5)28(36)27-15-14-26(18-32-27)38-25-12-8-23(31)9-13-25/h6-15,18,21H,16-17,19-20H2,1-5H3/t21-/m0/s1
InChIKeyDQIZHPVIDLNXBB-NRFANRHFSA-N
MW534.63 g/mol
LogP5.73
Rot. Bonds6

About tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 59262228) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID59262228
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Nametert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccc(F)cc4)cn3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H35FN4O4/c1-21-19-34(16-17-35(21)29(37)39-30(2,3)4)20-22-6-10-24(11-7-22)33(5)28(36)27-15-14-26(18-32-27)38-25-12-8-23(31)9-13-25/h6-15,18,21H,16-17,19-20H2,1-5H3/t21-/m0/s1
InChIKeyDQIZHPVIDLNXBB-NRFANRHFSA-N
XLogP5.73
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

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-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262145
tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262232
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440471
tert-butyl (2S)-4-[[4-[[6-[(4-fluorophenyl)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 67242332
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-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59532413
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 178149080
(2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
CID 68841425
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 59262228) is tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccc(F)cc4)cn3)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is DQIZHPVIDLNXBB-NRFANRHFSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-21-19-34(16-17-35(21)29(37)39-30(2,3)4)20-22-6-10-24(11-7-22)33(5)28(36)27-15-14-26(18-32-27)38-25-12-8-23(31)9-13-25/h6-15,18,21H,16-17,19-20H2,1-5H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59262228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).