tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate

C24H30BrF3N5O3+ — CID 123218338

IUPACtert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C)CCN(Cc2ccc(NC(=O)Nc3cc(Br)ccn3)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H29BrF3N5O3/c1-23(2,3)36-22(35)33(4)11-9-32(10-12-33)15-16-5-6-18(14-19(16)24(26,27)28)30-21(34)31-20-13-17(25)7-8-29-20/h5-8,13-14H,9-12,15H2,1-4H3,(H-,29,30,31,34)/p+1
InChIKeyLXSXKDLOBACXEO-UHFFFAOYSA-O
MW573.43 g/mol
LogP5.70
Rot. Bonds4

About tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate

tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate (PubChem CID 123218338) has the molecular formula C24H30BrF3N5O3+ and a molecular weight of 573.43 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate
PubChem CID123218338
Molecular FormulaC24H30BrF3N5O3+
Molecular Weight573.43 g/mol
Exact Mass572.15
IUPAC Nametert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C)CCN(Cc2ccc(NC(=O)Nc3cc(Br)ccn3)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H29BrF3N5O3/c1-23(2,3)36-22(35)33(4)11-9-32(10-12-33)15-16-5-6-18(14-19(16)24(26,27)28)30-21(34)31-20-13-17(25)7-8-29-20/h5-8,13-14H,9-12,15H2,1-4H3,(H-,29,30,31,34)/p+1
InChIKeyLXSXKDLOBACXEO-UHFFFAOYSA-O
XLogP5.70
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.43
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Bromopyridin-2-yl)-3-{2-[3-(dimethylamino)-2,6-difluorophenyl]ethyl}urea
CID 469200
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CID 2741741
(2R,5S)-N-(6-aminopyridin-3-yl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
CID 11661683
1-[4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-3-pyridinyl]phenyl]urea
CID 145976371
N-(4-Isopropylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 10023408
(R)-2-methyl-N-(4-(trifluoromethyl)phenyl)-4-(3-(trifluoromethyl)pyridin-2-yl)piperazine-1-carboxamide
CID 10296445
4-(3-Methyl-pyridin-2-yl)-piperazine-1-carboxylic acid (4-trifluoromethyl-phenyl)-amide
CID 11428484
4-(3-bromopyridin-2-yl)-N-[4-(propan-2-yl)phenyl]piperazine-1-carboxamide
CID 21037604
2-[4-(6-acetamidopyridin-3-yl)anilino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 76071142
2-[4-(6-acetamidopyridin-3-yl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide
CID 76071624
N-(4-propan-2-ylphenyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
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4-(5-bromo-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 139532038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate (CID 123218338) is tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1(C)CCN(Cc2ccc(NC(=O)Nc3cc(Br)ccn3)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate?
The InChIKey is LXSXKDLOBACXEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29BrF3N5O3/c1-23(2,3)36-22(35)33(4)11-9-32(10-12-33)15-16-5-6-18(14-19(16)24(26,27)28)30-21(34)31-20-13-17(25)7-8-29-20/h5-8,13-14H,9-12,15H2,1-4H3,(H-,29,30,31,34)/p+1.
What are the key properties of tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate?
tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate has a molecular weight of 573.43 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate is sourced from PubChem (CID 123218338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).