tert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate

C26H25F6NO3S — CID 22411753

IUPACtert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1csc2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25F6NO3S/c1-24(2,3)36-23(35)33-20(12-16-14-37-22-7-5-4-6-19(16)22)21(34)9-8-15-10-17(25(27,28)29)13-18(11-15)26(30,31)32/h4-7,10-11,13-14,20H,8-9,12H2,1-3H3,(H,33,35)
InChIKeyHYCXHDVZCVSPLH-UHFFFAOYSA-N
MW545.55 g/mol
LogP7.58
Rot. Bonds7

About tert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate

tert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate (PubChem CID 22411753) has the molecular formula C26H25F6NO3S and a molecular weight of 545.55 g/mol. Its IUPAC name is tert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate
PubChem CID22411753
Molecular FormulaC26H25F6NO3S
Molecular Weight545.55 g/mol
Exact Mass545.15
IUPAC Nametert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1csc2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25F6NO3S/c1-24(2,3)36-23(35)33-20(12-16-14-37-22-7-5-4-6-19(16)22)21(34)9-8-15-10-17(25(27,28)29)13-18(11-15)26(30,31)32/h4-7,10-11,13-14,20H,8-9,12H2,1-3H3,(H,33,35)
InChIKeyHYCXHDVZCVSPLH-UHFFFAOYSA-N
XLogP7.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-2-(1-benzothiophen-3-yl)-1-[(cyanomethyl)carbamoyl]ethyl]carbamate
CID 11703216
2-Acetamido-1-(3-benzo[b]thienyl)-5-(3,5-bistrifluoromethylphenyl)-3-pentanone
CID 19016558
2-Amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one
CID 22369158
2-Amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride
CID 22411747
2-Acetamido-1-(3-benzo[b]thienyl)-5-(3,5-bistrifluoromethylphenyl)-4-penten-3-one
CID 53694173
N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide
CID 54197104
(2R)-2-[3-(1-benzothiophen-3-yl)propanoylamino]-3-(2-fluorophenyl)-N-methylpropanamide
CID 54205088
2-Acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
CID 57266960
tert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate
CID 58817489
N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide;hydrochloride
CID 88397659
tert-butyl N-[5-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate
CID 88450717
N-[5-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]acetamide
CID 88451505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate (CID 22411753) is tert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1csc2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate?
The InChIKey is HYCXHDVZCVSPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6NO3S/c1-24(2,3)36-23(35)33-20(12-16-14-37-22-7-5-4-6-19(16)22)21(34)9-8-15-10-17(25(27,28)29)13-18(11-15)26(30,31)32/h4-7,10-11,13-14,20H,8-9,12H2,1-3H3,(H,33,35).
What are the key properties of tert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate?
tert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate has a molecular weight of 545.55 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate is sourced from PubChem (CID 22411753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).