tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate

C32H43F3N2O6S — CID 159973566

IUPACtert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate
SMILESCCC(CC)CC1(O)CCN(C(=O)Cc2cc(N(C(=O)OC(C)(C)C)c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H43F3N2O6S/c1-7-22(8-2)21-31(40)13-15-36(16-14-31)28(38)19-23-17-24(32(33,34)35)20-26(18-23)37(29(39)43-30(3,4)5)25-9-11-27(12-10-25)44(6,41)42/h9-12,17-18,20,22,40H,7-8,13-16,19,21H2,1-6H3
InChIKeyOEWBZEIODPQBHC-UHFFFAOYSA-N
MW640.77 g/mol
LogP6.90
Rot. Bonds9

About tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate

tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate (PubChem CID 159973566) has the molecular formula C32H43F3N2O6S and a molecular weight of 640.77 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate
PubChem CID159973566
Molecular FormulaC32H43F3N2O6S
Molecular Weight640.77 g/mol
Exact Mass640.28
IUPAC Nametert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate
SMILESCCC(CC)CC1(O)CCN(C(=O)Cc2cc(N(C(=O)OC(C)(C)C)c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H43F3N2O6S/c1-7-22(8-2)21-31(40)13-15-36(16-14-31)28(38)19-23-17-24(32(33,34)35)20-26(18-23)37(29(39)43-30(3,4)5)25-9-11-27(12-10-25)44(6,41)42/h9-12,17-18,20,22,40H,7-8,13-16,19,21H2,1-6H3
InChIKeyOEWBZEIODPQBHC-UHFFFAOYSA-N
XLogP6.90
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone
CID 159412994
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone
CID 159805897
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 160763782
1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone
CID 158410990
1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one
CID 158410993
4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 155322859
4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 155322897
1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one;1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylphenoxy)-5-(trifluoromethyl)phenyl]ethanone;1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one;1-[4-[3-[2-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one;1-[4-[3-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one;1-[2-[3-(4-propanoylphenoxy)-5-(trifluoromethyl)phenyl]acetyl]piperidin-4-one
CID 159382070
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone;1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[(6-fluoro-3-pyridinyl)oxy]-5-(4-methylsulfonylphenoxy)phenyl]ethanone;1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(4-propoxyphenoxy)phenyl]ethanone;2-[3-[(6-fluoro-3-pyridinyl)oxy]-5-(4-methylsulfonylphenoxy)phenyl]-1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]ethanone;1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(4-propoxyphenoxy)phenyl]ethanone
CID 158632130
tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 141491131
1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one
CID 159740671
4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 91826297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate?
The IUPAC name of tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate (CID 159973566) is tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate is CCC(CC)CC1(O)CCN(C(=O)Cc2cc(N(C(=O)OC(C)(C)C)c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate?
The InChIKey is OEWBZEIODPQBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N2O6S/c1-7-22(8-2)21-31(40)13-15-36(16-14-31)28(38)19-23-17-24(32(33,34)35)20-26(18-23)37(29(39)43-30(3,4)5)25-9-11-27(12-10-25)44(6,41)42/h9-12,17-18,20,22,40H,7-8,13-16,19,21H2,1-6H3.
What are the key properties of tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate?
tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate has a molecular weight of 640.77 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate is sourced from PubChem (CID 159973566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).