4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C26H34F3N3O4S — CID 155322859

IUPAC4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(Nc3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H34F3N3O4S/c1-4-18(5-2)17-25(34)10-12-32(13-11-25)24(33)31-22-15-19(26(27,28)29)14-21(16-22)30-20-6-8-23(9-7-20)37(3,35)36/h6-9,14-16,18,30,34H,4-5,10-13,17H2,1-3H3,(H,31,33)
InChIKeyFRHKWOPXFBGEOY-UHFFFAOYSA-N
MW541.64 g/mol
LogP6.04
Rot. Bonds8

About 4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 155322859) has the molecular formula C26H34F3N3O4S and a molecular weight of 541.64 g/mol. Its IUPAC name is 4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID155322859
Molecular FormulaC26H34F3N3O4S
Molecular Weight541.64 g/mol
Exact Mass541.22
IUPAC Name4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(Nc3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H34F3N3O4S/c1-4-18(5-2)17-25(34)10-12-32(13-11-25)24(33)31-22-15-19(26(27,28)29)14-21(16-22)30-20-6-8-23(9-7-20)37(3,35)36/h6-9,14-16,18,30,34H,4-5,10-13,17H2,1-3H3,(H,31,33)
InChIKeyFRHKWOPXFBGEOY-UHFFFAOYSA-N
XLogP6.04
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 155322897
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone
CID 159412994
4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 91826297
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
N-[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
CID 155322993
tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate
CID 159973566
1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone
CID 158410990
N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide
CID 118728426
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclopentylmethyl)-4-hydroxypiperidine-1-carboxamide
CID 23071993
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 160763782
4-(2-ethylbutyl)-4-hydroxy-N-[3-(2-methoxyphenoxy)phenyl]piperidine-1-carboxamide
CID 23071884
1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one
CID 158410993

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 155322859) is 4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide is CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Nc3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is FRHKWOPXFBGEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O4S/c1-4-18(5-2)17-25(34)10-12-32(13-11-25)24(33)31-22-15-19(26(27,28)29)14-21(16-22)30-20-6-8-23(9-7-20)37(3,35)36/h6-9,14-16,18,30,34H,4-5,10-13,17H2,1-3H3,(H,31,33).
What are the key properties of 4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 541.64 g/mol, XLogP of 6.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 155322859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).