(2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

C21H24F3N3O2 — CID 9259545

IUPAC(2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C21H24F3N3O2/c1-15(21(28)25-18-8-7-17(22)19(23)20(18)24)27-11-9-26(10-12-27)13-14-29-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,25,28)/t15-/m0/s1
InChIKeyGLLVLLHHSBVHRO-HNNXBMFYSA-N
MW407.44 g/mol
LogP3.13
Rot. Bonds7

About (2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 9259545) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is (2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID9259545
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name(2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C21H24F3N3O2/c1-15(21(28)25-18-8-7-17(22)19(23)20(18)24)27-11-9-26(10-12-27)13-14-29-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,25,28)/t15-/m0/s1
InChIKeyGLLVLLHHSBVHRO-HNNXBMFYSA-N
XLogP3.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide
CID 9259474
(2R)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-phenylpropanamide
CID 9259510
(2R)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 30635620
N-(2-bromo-4-methylphenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide
CID 55432352
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2-phenylsulfanylphenyl)propanamide
CID 55432351
(2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide
CID 30626970
(2R)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 9348561
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 55370406
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 84965791
(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9130375
(2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 8774110
(2S)-2-(azocan-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655376

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 9259545) is (2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of (2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is GLLVLLHHSBVHRO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-15(21(28)25-18-8-7-17(22)19(23)20(18)24)27-11-9-26(10-12-27)13-14-29-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,25,28)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 407.44 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 9259545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).