tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate

C32H26ClF4N3O5 — CID 159367257

IUPACtert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
SMILESCc1nc2cc(F)c(CC(=O)c3cccc(-n4nc(C(F)(F)F)c(Cl)c4COc4ccc(C(=O)OC(C)(C)C)cc4)c3)cc2o1
InChIInChI=1S/C32H26ClF4N3O5/c1-17-38-24-15-23(34)20(14-27(24)44-17)13-26(41)19-6-5-7-21(12-19)40-25(28(33)29(39-40)32(35,36)37)16-43-22-10-8-18(9-11-22)30(42)45-31(2,3)4/h5-12,14-15H,13,16H2,1-4H3
InChIKeyLJHCWHLQHKTOPW-UHFFFAOYSA-N
MW644.02 g/mol
LogP8.09
Rot. Bonds8

About tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate

tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate (PubChem CID 159367257) has the molecular formula C32H26ClF4N3O5 and a molecular weight of 644.02 g/mol. Its IUPAC name is tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
PubChem CID159367257
Molecular FormulaC32H26ClF4N3O5
Molecular Weight644.02 g/mol
Exact Mass643.15
IUPAC Nametert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
SMILESCc1nc2cc(F)c(CC(=O)c3cccc(-n4nc(C(F)(F)F)c(Cl)c4COc4ccc(C(=O)OC(C)(C)C)cc4)c3)cc2o1
InChIInChI=1S/C32H26ClF4N3O5/c1-17-38-24-15-23(34)20(14-27(24)44-17)13-26(41)19-6-5-7-21(12-19)40-25(28(33)29(39-40)32(35,36)37)16-43-22-10-8-18(9-11-22)30(42)45-31(2,3)4/h5-12,14-15H,13,16H2,1-4H3
InChIKeyLJHCWHLQHKTOPW-UHFFFAOYSA-N
XLogP8.09
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.02
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
CID 159365849
ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
CID 142429144
4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
CID 146503877
4-[[4-chloro-2-[3-[methyl-(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
CID 135330917
tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 142428729
4-[[4-chloro-2-[3-[(2,2-difluoro-3H-furo[3,2-b]pyridin-6-yl)-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
CID 146503881
(2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate
CID 110494488
tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate
CID 142428924
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 142429012
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine
CID 158329237
N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 142428958
3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 142429099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate?
The IUPAC name of tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate (CID 159367257) is tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate?
The canonical SMILES for tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate is Cc1nc2cc(F)c(CC(=O)c3cccc(-n4nc(C(F)(F)F)c(Cl)c4COc4ccc(C(=O)OC(C)(C)C)cc4)c3)cc2o1.
What is the InChIKey of tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate?
The InChIKey is LJHCWHLQHKTOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF4N3O5/c1-17-38-24-15-23(34)20(14-27(24)44-17)13-26(41)19-6-5-7-21(12-19)40-25(28(33)29(39-40)32(35,36)37)16-43-22-10-8-18(9-11-22)30(42)45-31(2,3)4/h5-12,14-15H,13,16H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate?
tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate has a molecular weight of 644.02 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-chloro-2-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate is sourced from PubChem (CID 159367257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).