(2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

C20H21ClF3N3O — CID 9258412

IUPAC(2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H21ClF3N3O/c1-13(20(28)25-17-6-5-16(22)18(23)19(17)24)27-9-7-26(8-10-27)12-14-3-2-4-15(21)11-14/h2-6,11,13H,7-10,12H2,1H3,(H,25,28)/t13-/m1/s1
InChIKeyQJKXJPVYLCOXKZ-CYBMUJFWSA-N
MW411.86 g/mol
LogP3.90
Rot. Bonds5

About (2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

(2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 9258412) has the molecular formula C20H21ClF3N3O and a molecular weight of 411.86 g/mol. Its IUPAC name is (2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID9258412
Molecular FormulaC20H21ClF3N3O
Molecular Weight411.86 g/mol
Exact Mass411.13
IUPAC Name(2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H21ClF3N3O/c1-13(20(28)25-17-6-5-16(22)18(23)19(17)24)27-9-7-26(8-10-27)12-14-3-2-4-15(21)11-14/h2-6,11,13H,7-10,12H2,1H3,(H,25,28)/t13-/m1/s1
InChIKeyQJKXJPVYLCOXKZ-CYBMUJFWSA-N
XLogP3.90
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanamide
CID 9258269
(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9130375
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2,5-dichlorophenyl)propanamide
CID 2690189
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanamide
CID 9258738
(2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 8774110
(2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30739460
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 55541544
(2S)-2-(azocan-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655376
(2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259545
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 9275187
(2R)-2-[(3-chlorophenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9251072
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 30634339

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 9258412) is (2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is C[C@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is QJKXJPVYLCOXKZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21ClF3N3O/c1-13(20(28)25-17-6-5-16(22)18(23)19(17)24)27-9-7-26(8-10-27)12-14-3-2-4-15(21)11-14/h2-6,11,13H,7-10,12H2,1H3,(H,25,28)/t13-/m1/s1.
What are the key properties of (2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 411.86 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 9258412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).