(2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

C31H36FN3O4 — CID 68696152

IUPAC(2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCN(C(=O)c1cccc(Oc2cccc(F)c2)c1)c1ccc(CN2CCN(C(=O)O)[C@@](C)(C(C)(C)C)C2)cc1
InChIInChI=1S/C31H36FN3O4/c1-30(2,3)31(4)21-34(16-17-35(31)29(37)38)20-22-12-14-25(15-13-22)33(5)28(36)23-8-6-10-26(18-23)39-27-11-7-9-24(32)19-27/h6-15,18-19H,16-17,20-21H2,1-5H3,(H,37,38)/t31-/m1/s1
InChIKeyQORCXENNRWOWEA-WJOKGBTCSA-N
MW533.64 g/mol
LogP6.49
Rot. Bonds6

About (2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 68696152) has the molecular formula C31H36FN3O4 and a molecular weight of 533.64 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID68696152
Molecular FormulaC31H36FN3O4
Molecular Weight533.64 g/mol
Exact Mass533.27
IUPAC Name(2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCN(C(=O)c1cccc(Oc2cccc(F)c2)c1)c1ccc(CN2CCN(C(=O)O)[C@@](C)(C(C)(C)C)C2)cc1
InChIInChI=1S/C31H36FN3O4/c1-30(2,3)31(4)21-34(16-17-35(31)29(37)38)20-22-12-14-25(15-13-22)33(5)28(36)23-8-6-10-26(18-23)39-27-11-7-9-24(32)19-27/h6-15,18-19H,16-17,20-21H2,1-5H3,(H,37,38)/t31-/m1/s1
InChIKeyQORCXENNRWOWEA-WJOKGBTCSA-N
XLogP6.49
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

(2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 66670804
(2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 87432388
(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 87269628
4-[[3-(3,5-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760368
3-(4-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]benzamide
CID 59262227
(2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 67241522
tert-butyl (2S)-4-[[4-[[5-(3-cyanophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262195
3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 66951291
N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-4-fluoro-N-(3-methoxyphenyl)benzamide
CID 46054747
(2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid
CID 67526097
N-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 46048008
tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262232

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 68696152) is (2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is CN(C(=O)c1cccc(Oc2cccc(F)c2)c1)c1ccc(CN2CCN(C(=O)O)[C@@](C)(C(C)(C)C)C2)cc1.
What is the InChIKey of (2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is QORCXENNRWOWEA-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H36FN3O4/c1-30(2,3)31(4)21-34(16-17-35(31)29(37)38)20-22-12-14-25(15-13-22)33(5)28(36)23-8-6-10-26(18-23)39-27-11-7-9-24(32)19-27/h6-15,18-19H,16-17,20-21H2,1-5H3,(H,37,38)/t31-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 533.64 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68696152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).