(2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid

C30H42FN4O3+ — CID 68876809

IUPAC(2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)C3CCN(c4ccc(F)cc4)CC3)cc2)CC[N+]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C30H41FN4O3/c1-22-20-33(18-19-35(22,29(37)38)30(2,3)4)21-23-6-10-26(11-7-23)32(5)28(36)24-14-16-34(17-15-24)27-12-8-25(31)9-13-27/h6-13,22,24H,14-21H2,1-5H3/p+1/t22-,35?/m0/s1
InChIKeyQUXVRLLYRCDTSZ-DAJKIOHCSA-O
MW525.69 g/mol
LogP5.20
Rot. Bonds5

About (2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid

(2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid (PubChem CID 68876809) has the molecular formula C30H42FN4O3+ and a molecular weight of 525.69 g/mol. Its IUPAC name is (2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
PubChem CID68876809
Molecular FormulaC30H42FN4O3+
Molecular Weight525.69 g/mol
Exact Mass525.32
IUPAC Name(2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)C3CCN(c4ccc(F)cc4)CC3)cc2)CC[N+]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C30H41FN4O3/c1-22-20-33(18-19-35(22,29(37)38)30(2,3)4)21-23-6-10-26(11-7-23)32(5)28(36)24-14-16-34(17-15-24)27-12-8-25(31)9-13-27/h6-13,22,24H,14-21H2,1-5H3/p+1/t22-,35?/m0/s1
InChIKeyQUXVRLLYRCDTSZ-DAJKIOHCSA-O
XLogP5.20
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
CID 68841425
(2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid
CID 68845330
(2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
CID 68844504
(3R)-1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 100777740
4-(4-fluoroanilino)-N-methyl-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 152783096
(2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate
CID 68845267
N-methyl-N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 110753175
tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262232
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
N-(4-fluorophenyl)-4-hydroxy-N-methylcyclohexane-1-carboxamide
CID 115150778
1-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83986150
4-(4-fluorophenyl)-N-methyl-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]piperidine-1-carboxamide
CID 58509859

Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid?
The IUPAC name of (2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid (CID 68876809) is (2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid?
The canonical SMILES for (2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid is C[C@H]1CN(Cc2ccc(N(C)C(=O)C3CCN(c4ccc(F)cc4)CC3)cc2)CC[N+]1(C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid?
The InChIKey is QUXVRLLYRCDTSZ-DAJKIOHCSA-O. The full InChI is InChI=1S/C30H41FN4O3/c1-22-20-33(18-19-35(22,29(37)38)30(2,3)4)21-23-6-10-26(11-7-23)32(5)28(36)24-14-16-34(17-15-24)27-12-8-25(31)9-13-27/h6-13,22,24H,14-21H2,1-5H3/p+1/t22-,35?/m0/s1.
What are the key properties of (2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid?
(2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid has a molecular weight of 525.69 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid is sourced from PubChem (CID 68876809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).