N-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C29H41F2N3O4S — CID 11226825

IUPACN-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCCS(=O)(=O)N1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C29H41F2N3O4S/c1-6-39(37,38)34-12-10-29(11-13-34,23-9-7-8-22(17-23)28(3,4)5)32-19-27(36)26(33-20(2)35)16-21-14-24(30)18-25(31)15-21/h7-9,14-15,17-18,26-27,32,36H,6,10-13,16,19H2,1-5H3,(H,33,35)
InChIKeyYFVOANNZUKFDLA-UHFFFAOYSA-N
MW565.73 g/mol
LogP3.60
Rot. Bonds10

About N-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 11226825) has the molecular formula C29H41F2N3O4S and a molecular weight of 565.73 g/mol. Its IUPAC name is N-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID11226825
Molecular FormulaC29H41F2N3O4S
Molecular Weight565.73 g/mol
Exact Mass565.28
IUPAC NameN-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCCS(=O)(=O)N1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C29H41F2N3O4S/c1-6-39(37,38)34-12-10-29(11-13-34,23-9-7-8-22(17-23)28(3,4)5)32-19-27(36)26(33-20(2)35)16-21-14-24(30)18-25(31)15-21/h7-9,14-15,17-18,26-27,32,36H,6,10-13,16,19H2,1-5H3,(H,33,35)
InChIKeyYFVOANNZUKFDLA-UHFFFAOYSA-N
XLogP3.60
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.73
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 11226825) is N-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CCS(=O)(=O)N1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of N-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is YFVOANNZUKFDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F2N3O4S/c1-6-39(37,38)34-12-10-29(11-13-34,23-9-7-8-22(17-23)28(3,4)5)32-19-27(36)26(33-20(2)35)16-21-14-24(30)18-25(31)15-21/h7-9,14-15,17-18,26-27,32,36H,6,10-13,16,19H2,1-5H3,(H,33,35).
What are the key properties of N-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 565.73 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-tert-butylphenyl)-1-ethylsulfonylpiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 11226825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).