(2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

C18H27F3N4O2+2 — CID 8774257

IUPAC(2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCCCNC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H25F3N4O2/c1-3-6-22-15(26)11-24-7-9-25(10-8-24)12(2)18(27)23-14-5-4-13(19)16(20)17(14)21/h4-5,12H,3,6-11H2,1-2H3,(H,22,26)(H,23,27)/p+2/t12-/m1/s1
InChIKeySPGVCRWORZRYFR-GFCCVEGCSA-P
MW388.43 g/mol
LogP-1.26
Rot. Bonds7

About (2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

(2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 8774257) has the molecular formula C18H27F3N4O2+2 and a molecular weight of 388.43 g/mol. Its IUPAC name is (2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID8774257
Molecular FormulaC18H27F3N4O2+2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Name(2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCCCNC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H25F3N4O2/c1-3-6-22-15(26)11-24-7-9-25(10-8-24)12(2)18(27)23-14-5-4-13(19)16(20)17(14)21/h4-5,12H,3,6-11H2,1-2H3,(H,22,26)(H,23,27)/p+2/t12-/m1/s1
InChIKeySPGVCRWORZRYFR-GFCCVEGCSA-P
XLogP-1.26
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-fluorophenyl)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774209
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8774379
(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655375
(2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 8774283
(2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 8774385
(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259548
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774423
N-propyl-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108940771
(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2653989
(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435995
(2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2467491

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 8774257) is (2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is CCCNC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2ccc(F)c(F)c2F)CC1.
What is the InChIKey of (2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is SPGVCRWORZRYFR-GFCCVEGCSA-P. The full InChI is InChI=1S/C18H25F3N4O2/c1-3-6-22-15(26)11-24-7-9-25(10-8-24)12(2)18(27)23-14-5-4-13(19)16(20)17(14)21/h4-5,12H,3,6-11H2,1-2H3,(H,22,26)(H,23,27)/p+2/t12-/m1/s1.
What are the key properties of (2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
(2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 388.43 g/mol, XLogP of -1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 8774257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).