tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate

C23H26BrF3N4O4 — CID 67495478

IUPACtert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(C(=O)Nc2ccc(Br)c(OC(F)(F)F)c2)cn1
InChIInChI=1S/C23H26BrF3N4O4/c1-14-13-30(21(33)35-22(2,3)4)9-10-31(14)19-8-5-15(12-28-19)20(32)29-16-6-7-17(24)18(11-16)34-23(25,26)27/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,29,32)/t14-/m1/s1
InChIKeyUPLAAZNCVMYDBC-CQSZACIVSA-N
MW559.38 g/mol
LogP5.44
Rot. Bonds4

About tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate (PubChem CID 67495478) has the molecular formula C23H26BrF3N4O4 and a molecular weight of 559.38 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
PubChem CID67495478
Molecular FormulaC23H26BrF3N4O4
Molecular Weight559.38 g/mol
Exact Mass558.11
IUPAC Nametert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(C(=O)Nc2ccc(Br)c(OC(F)(F)F)c2)cn1
InChIInChI=1S/C23H26BrF3N4O4/c1-14-13-30(21(33)35-22(2,3)4)9-10-31(14)19-8-5-15(12-28-19)20(32)29-16-6-7-17(24)18(11-16)34-23(25,26)27/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,29,32)/t14-/m1/s1
InChIKeyUPLAAZNCVMYDBC-CQSZACIVSA-N
XLogP5.44
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.38
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-4-[5-[[4-bromo-2-chloro-5-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylic acid
CID 141361351
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555132
tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 67517144
tert-butyl 4-(6-bromo-5-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555311
tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 118875094
tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849836
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 129190302
tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 71906472
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl N-[2-methyl-1-[5-[(4-methylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate
CID 133395591
tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 175925127

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate (CID 67495478) is tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(C(=O)Nc2ccc(Br)c(OC(F)(F)F)c2)cn1.
What is the InChIKey of tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is UPLAAZNCVMYDBC-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26BrF3N4O4/c1-14-13-30(21(33)35-22(2,3)4)9-10-31(14)19-8-5-15(12-28-19)20(32)29-16-6-7-17(24)18(11-16)34-23(25,26)27/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,29,32)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 559.38 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-[[4-bromo-3-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67495478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).