N-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide

C29H37F3N4O4S — CID 42643607

IUPACN-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)CC2CCN(CCN(c3ccccc3)C3CCN(C(=O)C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C29H37F3N4O4S/c1-41(39,40)26-9-7-23(8-10-26)33-27(37)21-22-11-15-34(16-12-22)19-20-36(24-5-3-2-4-6-24)25-13-17-35(18-14-25)28(38)29(30,31)32/h2-10,22,25H,11-21H2,1H3,(H,33,37)
InChIKeyUDRJOSUKXKMOII-UHFFFAOYSA-N
MW594.70 g/mol
LogP4.19
Rot. Bonds9

About N-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide

N-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide (PubChem CID 42643607) has the molecular formula C29H37F3N4O4S and a molecular weight of 594.70 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide
PubChem CID42643607
Molecular FormulaC29H37F3N4O4S
Molecular Weight594.70 g/mol
Exact Mass594.25
IUPAC NameN-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)CC2CCN(CCN(c3ccccc3)C3CCN(C(=O)C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C29H37F3N4O4S/c1-41(39,40)26-9-7-23(8-10-26)33-27(37)21-22-11-15-34(16-12-22)19-20-36(24-5-3-2-4-6-24)25-13-17-35(18-14-25)28(38)29(30,31)32/h2-10,22,25H,11-21H2,1H3,(H,33,37)
InChIKeyUDRJOSUKXKMOII-UHFFFAOYSA-N
XLogP4.19
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.70
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide?
The IUPAC name of N-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide (CID 42643607) is N-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide is CS(=O)(=O)c1ccc(NC(=O)CC2CCN(CCN(c3ccccc3)C3CCN(C(=O)C(F)(F)F)CC3)CC2)cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide?
The InChIKey is UDRJOSUKXKMOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O4S/c1-41(39,40)26-9-7-23(8-10-26)33-27(37)21-22-11-15-34(16-12-22)19-20-36(24-5-3-2-4-6-24)25-13-17-35(18-14-25)28(38)29(30,31)32/h2-10,22,25H,11-21H2,1H3,(H,33,37).
What are the key properties of N-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide?
N-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide has a molecular weight of 594.70 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-2-[1-[2-(N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino)ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 42643607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).