tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate

C33H28ClF5N2O4 — CID 58920352

IUPACtert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C33H28ClF5N2O4/c1-31(2,3)45-29(42)19-44-25-15-22(14-24(35)16-25)32(17-20-7-5-4-6-8-20,28-12-10-23(34)18-40-28)41-30(43)21-9-11-27(36)26(13-21)33(37,38)39/h4-16,18H,17,19H2,1-3H3,(H,41,43)/t32-/m0/s1
InChIKeyJCJWUZAUKXKKTD-YTTGMZPUSA-N
MW647.04 g/mol
LogP7.67
Rot. Bonds9

About tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate

tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate (PubChem CID 58920352) has the molecular formula C33H28ClF5N2O4 and a molecular weight of 647.04 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate
PubChem CID58920352
Molecular FormulaC33H28ClF5N2O4
Molecular Weight647.04 g/mol
Exact Mass646.17
IUPAC Nametert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C33H28ClF5N2O4/c1-31(2,3)45-29(42)19-44-25-15-22(14-24(35)16-25)32(17-20-7-5-4-6-8-20,28-12-10-23(34)18-40-28)41-30(43)21-9-11-27(36)26(13-21)33(37,38)39/h4-16,18H,17,19H2,1-3H3,(H,41,43)/t32-/m0/s1
InChIKeyJCJWUZAUKXKKTD-YTTGMZPUSA-N
XLogP7.67
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.04
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate (CID 58920352) is tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate is CC(C)(C)OC(=O)COc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1.
What is the InChIKey of tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate?
The InChIKey is JCJWUZAUKXKKTD-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H28ClF5N2O4/c1-31(2,3)45-29(42)19-44-25-15-22(14-24(35)16-25)32(17-20-7-5-4-6-8-20,28-12-10-23(34)18-40-28)41-30(43)21-9-11-27(36)26(13-21)33(37,38)39/h4-16,18H,17,19H2,1-3H3,(H,41,43)/t32-/m0/s1.
What are the key properties of tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate?
tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate has a molecular weight of 647.04 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate is sourced from PubChem (CID 58920352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).