N,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide

C19H22F3N5O3S — CID 55437096

IUPACN,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
SMILESN#CCCN(CCC#N)C(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H22F3N5O3S/c20-19(21,22)16-4-1-5-17(14-16)31(29,30)27-12-10-25(11-13-27)15-18(28)26(8-2-6-23)9-3-7-24/h1,4-5,14H,2-3,8-13,15H2
InChIKeyNBFRPFQFPLHWLQ-UHFFFAOYSA-N
MW457.48 g/mol
LogP1.67
Rot. Bonds8

About N,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide

N,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide (PubChem CID 55437096) has the molecular formula C19H22F3N5O3S and a molecular weight of 457.48 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
PubChem CID55437096
Molecular FormulaC19H22F3N5O3S
Molecular Weight457.48 g/mol
Exact Mass457.14
IUPAC NameN,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
SMILESN#CCCN(CCC#N)C(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H22F3N5O3S/c20-19(21,22)16-4-1-5-17(14-16)31(29,30)27-12-10-25(11-13-27)15-18(28)26(8-2-6-23)9-3-7-24/h1,4-5,14H,2-3,8-13,15H2
InChIKeyNBFRPFQFPLHWLQ-UHFFFAOYSA-N
XLogP1.67
TPSA108.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide (CID 55437096) is N,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide is N#CCCN(CCC#N)C(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
The InChIKey is NBFRPFQFPLHWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3S/c20-19(21,22)16-4-1-5-17(14-16)31(29,30)27-12-10-25(11-13-27)15-18(28)26(8-2-6-23)9-3-7-24/h1,4-5,14H,2-3,8-13,15H2.
What are the key properties of N,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
N,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide has a molecular weight of 457.48 g/mol, XLogP of 1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 55437096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).