(2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

C22H25F3N4O+2 — CID 8681664

IUPAC(2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)[NH+]1CC[NH+](Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H23F3N4O/c1-16(21(30)27-20-4-2-3-19(13-20)22(23,24)25)29-11-9-28(10-12-29)15-18-7-5-17(14-26)6-8-18/h2-8,13,16H,9-12,15H2,1H3,(H,27,30)/p+2/t16-/m0/s1
InChIKeyKUQLWYKDMWDTHX-INIZCTEOSA-P
MW418.46 g/mol
LogP0.89
Rot. Bonds5

About (2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

(2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 8681664) has the molecular formula C22H25F3N4O+2 and a molecular weight of 418.46 g/mol. Its IUPAC name is (2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID8681664
Molecular FormulaC22H25F3N4O+2
Molecular Weight418.46 g/mol
Exact Mass418.20
IUPAC Name(2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)[NH+]1CC[NH+](Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H23F3N4O/c1-16(21(30)27-20-4-2-3-19(13-20)22(23,24)25)29-11-9-28(10-12-29)15-18-7-5-17(14-26)6-8-18/h2-8,13,16H,9-12,15H2,1H3,(H,27,30)/p+2/t16-/m0/s1
InChIKeyKUQLWYKDMWDTHX-INIZCTEOSA-P
XLogP0.89
TPSA61.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8861755
(2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130126
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9389795
(2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9170643
(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
(2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide
CID 2470564
methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 170920019
(2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide
CID 2654178
N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435502
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 167244697
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109040794
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8693351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 8681664) is (2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)[NH+]1CC[NH+](Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of (2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is KUQLWYKDMWDTHX-INIZCTEOSA-P. The full InChI is InChI=1S/C22H23F3N4O/c1-16(21(30)27-20-4-2-3-19(13-20)22(23,24)25)29-11-9-28(10-12-29)15-18-7-5-17(14-26)6-8-18/h2-8,13,16H,9-12,15H2,1H3,(H,27,30)/p+2/t16-/m0/s1.
What are the key properties of (2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 418.46 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 8681664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).