tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

C23H24ClF3N4O3 — CID 121375984

IUPACtert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(C(F)(F)F)c(Cl)cc(-c3ccccn3)c2o1
InChIInChI=1S/C23H24ClF3N4O3/c1-13-12-30(21(32)34-22(2,3)4)9-10-31(13)20-29-18-17(23(25,26)27)15(24)11-14(19(18)33-20)16-7-5-6-8-28-16/h5-8,11,13H,9-10,12H2,1-4H3
InChIKeyJPTKKHWUQMPLLW-UHFFFAOYSA-N
MW496.92 g/mol
LogP6.01
Rot. Bonds2

About tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 121375984) has the molecular formula C23H24ClF3N4O3 and a molecular weight of 496.92 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID121375984
Molecular FormulaC23H24ClF3N4O3
Molecular Weight496.92 g/mol
Exact Mass496.15
IUPAC Nametert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(C(F)(F)F)c(Cl)cc(-c3ccccn3)c2o1
InChIInChI=1S/C23H24ClF3N4O3/c1-13-12-30(21(32)34-22(2,3)4)9-10-31(13)20-29-18-17(23(25,26)27)15(24)11-14(19(18)33-20)16-7-5-6-8-28-16/h5-8,11,13H,9-10,12H2,1-4H3
InChIKeyJPTKKHWUQMPLLW-UHFFFAOYSA-N
XLogP6.01
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331336
tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331494
tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331490
7-bromo-5-chloro-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 157063102
tert-butyl 4-(7-bromo-5-chloro-4-fluoro-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331481
3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146192064
3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 146191728
tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331266
tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331382
6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66874681
tert-butyl 4-[5-chloro-7-(1,2-thiazol-3-yl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331299
tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (CID 121375984) is tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(C(F)(F)F)c(Cl)cc(-c3ccccn3)c2o1.
What is the InChIKey of tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is JPTKKHWUQMPLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3/c1-13-12-30(21(32)34-22(2,3)4)9-10-31(13)20-29-18-17(23(25,26)27)15(24)11-14(19(18)33-20)16-7-5-6-8-28-16/h5-8,11,13H,9-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 496.92 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121375984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).