(2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide

C20H21ClF3N5O+2 — CID 2470564

IUPAC(2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H19ClF3N5O/c1-13(19(30)27-16-4-2-14(11-25)3-5-16)28-6-8-29(9-7-28)18-17(21)10-15(12-26-18)20(22,23)24/h2-5,10,12-13H,6-9H2,1H3,(H,27,30)/p+2/t13-/m0/s1
InChIKeyYJLCXRXETIXIDV-ZDUSSCGKSA-P
MW439.87 g/mol
LogP1.78
Rot. Bonds4

About (2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide

(2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide (PubChem CID 2470564) has the molecular formula C20H21ClF3N5O+2 and a molecular weight of 439.87 g/mol. Its IUPAC name is (2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide
PubChem CID2470564
Molecular FormulaC20H21ClF3N5O+2
Molecular Weight439.87 g/mol
Exact Mass439.14
IUPAC Name(2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H19ClF3N5O/c1-13(19(30)27-16-4-2-14(11-25)3-5-16)28-6-8-29(9-7-28)18-17(21)10-15(12-26-18)20(22,23)24/h2-5,10,12-13H,6-9H2,1H3,(H,27,30)/p+2/t13-/m0/s1
InChIKeyYJLCXRXETIXIDV-ZDUSSCGKSA-P
XLogP1.78
TPSA74.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 2654330
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 8681664
(2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 8725347
(2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide
CID 9288296
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55355626
(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8012441
(2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide
CID 2654178
1-(benzenesulfonyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine
CID 7222249
(2S)-N-(4-cyanophenyl)-2-(3,4-dichlorophenoxy)propanamide
CID 7433052
(2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2526338
(2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide
CID 2462077
1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9272851

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide?
The IUPAC name of (2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide (CID 2470564) is (2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of (2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide?
The InChIKey is YJLCXRXETIXIDV-ZDUSSCGKSA-P. The full InChI is InChI=1S/C20H19ClF3N5O/c1-13(19(30)27-16-4-2-14(11-25)3-5-16)28-6-8-29(9-7-28)18-17(21)10-15(12-26-18)20(22,23)24/h2-5,10,12-13H,6-9H2,1H3,(H,27,30)/p+2/t13-/m0/s1.
What are the key properties of (2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide?
(2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide has a molecular weight of 439.87 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(4-cyanophenyl)propanamide is sourced from PubChem (CID 2470564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).