2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide

C29H29F3N4O2S — CID 21103169

IUPAC2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NCC1CCCN(Cc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)C1
InChIInChI=1S/C29H29F3N4O2S/c30-29(31,32)20-39(37,38)33-17-22-7-6-16-36(19-22)18-21-12-14-24(15-13-21)28-27(23-8-2-1-3-9-23)34-25-10-4-5-11-26(25)35-28/h1-5,8-15,22,33H,6-7,16-20H2
InChIKeyNHSQEYKFZUEZIG-UHFFFAOYSA-N
MW554.64 g/mol
LogP5.66
Rot. Bonds8

About 2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide

2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide (PubChem CID 21103169) has the molecular formula C29H29F3N4O2S and a molecular weight of 554.64 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide
PubChem CID21103169
Molecular FormulaC29H29F3N4O2S
Molecular Weight554.64 g/mol
Exact Mass554.20
IUPAC Name2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NCC1CCCN(Cc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)C1
InChIInChI=1S/C29H29F3N4O2S/c30-29(31,32)20-39(37,38)33-17-22-7-6-16-36(19-22)18-21-12-14-24(15-13-21)28-27(23-8-2-1-3-9-23)34-25-10-4-5-11-26(25)35-28/h1-5,8-15,22,33H,6-7,16-20H2
InChIKeyNHSQEYKFZUEZIG-UHFFFAOYSA-N
XLogP5.66
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide (CID 21103169) is 2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide is O=S(=O)(CC(F)(F)F)NCC1CCCN(Cc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)C1.
What is the InChIKey of 2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide?
The InChIKey is NHSQEYKFZUEZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2S/c30-29(31,32)20-39(37,38)33-17-22-7-6-16-36(19-22)18-21-12-14-24(15-13-21)28-27(23-8-2-1-3-9-23)34-25-10-4-5-11-26(25)35-28/h1-5,8-15,22,33H,6-7,16-20H2.
What are the key properties of 2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide?
2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide has a molecular weight of 554.64 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 21103169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).