(2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide

C22H24ClF3N4O2 — CID 30725819

IUPAC(2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
SMILESC[C@@H](C(=O)Nc1ccccc1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24ClF3N4O2/c1-15(21(32)28-16-5-3-2-4-6-16)30-11-9-29(10-12-30)14-20(31)27-17-7-8-19(23)18(13-17)22(24,25)26/h2-8,13,15H,9-12,14H2,1H3,(H,27,31)(H,28,32)/t15-/m0/s1
InChIKeyZAMFXAOQYCZMFV-HNNXBMFYSA-N
MW468.91 g/mol
LogP3.94
Rot. Bonds6

About (2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide

(2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide (PubChem CID 30725819) has the molecular formula C22H24ClF3N4O2 and a molecular weight of 468.91 g/mol. Its IUPAC name is (2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
PubChem CID30725819
Molecular FormulaC22H24ClF3N4O2
Molecular Weight468.91 g/mol
Exact Mass468.15
IUPAC Name(2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
SMILESC[C@@H](C(=O)Nc1ccccc1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24ClF3N4O2/c1-15(21(32)28-16-5-3-2-4-6-16)30-11-9-29(10-12-30)14-20(31)27-17-7-8-19(23)18(13-17)22(24,25)26/h2-8,13,15H,9-12,14H2,1H3,(H,27,31)(H,28,32)/t15-/m0/s1
InChIKeyZAMFXAOQYCZMFV-HNNXBMFYSA-N
XLogP3.94
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(cyclopropylcarbamoyl)propanamide
CID 46662484
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 42999341
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 46630654
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,4-dimethylphenyl)propanamide
CID 24506780
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]acetamide
CID 30740117
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78836771
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]acetamide
CID 78827334
(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 31479408
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 5066273
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 27246868

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide?
The IUPAC name of (2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide (CID 30725819) is (2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide is C[C@@H](C(=O)Nc1ccccc1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide?
The InChIKey is ZAMFXAOQYCZMFV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O2/c1-15(21(32)28-16-5-3-2-4-6-16)30-11-9-29(10-12-30)14-20(31)27-17-7-8-19(23)18(13-17)22(24,25)26/h2-8,13,15H,9-12,14H2,1H3,(H,27,31)(H,28,32)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide?
(2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide has a molecular weight of 468.91 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 30725819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).