tert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate

C27H23BrF6N2O2S — CID 140759700

IUPACtert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C2=NSC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C27H23BrF6N2O2S/c1-24(2,3)38-23(37)35-14-15-8-9-21(20-7-5-4-6-19(15)20)22-13-25(39-36-22,27(32,33)34)16-10-17(26(29,30)31)12-18(28)11-16/h4-12H,13-14H2,1-3H3,(H,35,37)
InChIKeyOUKRGELOXAFYBQ-UHFFFAOYSA-N
MW633.45 g/mol
LogP8.94
Rot. Bonds4

About tert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate

tert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate (PubChem CID 140759700) has the molecular formula C27H23BrF6N2O2S and a molecular weight of 633.45 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate
PubChem CID140759700
Molecular FormulaC27H23BrF6N2O2S
Molecular Weight633.45 g/mol
Exact Mass632.06
IUPAC Nametert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C2=NSC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C27H23BrF6N2O2S/c1-24(2,3)38-23(37)35-14-15-8-9-21(20-7-5-4-6-19(15)20)22-13-25(39-36-22,27(32,33)34)16-10-17(26(29,30)31)12-18(28)11-16/h4-12H,13-14H2,1-3H3,(H,35,37)
InChIKeyOUKRGELOXAFYBQ-UHFFFAOYSA-N
XLogP8.94
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.45
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate (CID 140759700) is tert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C2=NSC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of tert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate?
The InChIKey is OUKRGELOXAFYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrF6N2O2S/c1-24(2,3)38-23(37)35-14-15-8-9-21(20-7-5-4-6-19(15)20)22-13-25(39-36-22,27(32,33)34)16-10-17(26(29,30)31)12-18(28)11-16/h4-12H,13-14H2,1-3H3,(H,35,37).
What are the key properties of tert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate?
tert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate has a molecular weight of 633.45 g/mol, XLogP of 8.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]carbamate is sourced from PubChem (CID 140759700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).