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

C23H27BrF3N5O3 — CID 123573262

IUPACtert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(NC(=O)Nc3cc(Br)ccn3)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H27BrF3N5O3/c1-22(2,3)35-21(34)32-10-8-31(9-11-32)14-15-4-5-17(13-18(15)23(25,26)27)29-20(33)30-19-12-16(24)6-7-28-19/h4-7,12-13H,8-11,14H2,1-3H3,(H2,28,29,30,33)
InChIKeyGUSHTJSFRYBPAT-UHFFFAOYSA-N
MW558.40 g/mol
LogP5.56
Rot. Bonds4

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

tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 123573262) has the molecular formula C23H27BrF3N5O3 and a molecular weight of 558.40 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID123573262
Molecular FormulaC23H27BrF3N5O3
Molecular Weight558.40 g/mol
Exact Mass557.12
IUPAC Nametert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(NC(=O)Nc3cc(Br)ccn3)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H27BrF3N5O3/c1-22(2,3)35-21(34)32-10-8-31(9-11-32)14-15-4-5-17(13-18(15)23(25,26)27)29-20(33)30-19-12-16(24)6-7-28-19/h4-7,12-13H,8-11,14H2,1-3H3,(H2,28,29,30,33)
InChIKeyGUSHTJSFRYBPAT-UHFFFAOYSA-N
XLogP5.56
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.40
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-(5-Bromopyridin-2-yl)-3-{2-[3-(dimethylamino)-2,6-difluorophenyl]ethyl}urea
CID 469200
N-(4-methylphenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carboxamide
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
CID 132261418
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]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 123573262) is tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(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]piperazine-1-carboxylate?
The InChIKey is GUSHTJSFRYBPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrF3N5O3/c1-22(2,3)35-21(34)32-10-8-31(9-11-32)14-15-4-5-17(13-18(15)23(25,26)27)29-20(33)30-19-12-16(24)6-7-28-19/h4-7,12-13H,8-11,14H2,1-3H3,(H2,28,29,30,33).
What are the key properties of tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 558.40 g/mol, XLogP of 5.56, 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]piperazine-1-carboxylate is sourced from PubChem (CID 123573262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).