2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide

C21H25ClF3N5O3 — CID 24560998

IUPAC2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCC(C(=O)Nc1cc(C)on1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H25ClF3N5O3/c1-3-17(20(32)27-18-10-13(2)33-28-18)30-8-6-29(7-9-30)12-19(31)26-14-4-5-16(22)15(11-14)21(23,24)25/h4-5,10-11,17H,3,6-9,12H2,1-2H3,(H,26,31)(H,27,28,32)
InChIKeyXJPAKOSFHCMVKK-UHFFFAOYSA-N
MW487.91 g/mol
LogP3.63
Rot. Bonds7

About 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide

2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 24560998) has the molecular formula C21H25ClF3N5O3 and a molecular weight of 487.91 g/mol. Its IUPAC name is 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

Compound Name2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
PubChem CID24560998
Molecular FormulaC21H25ClF3N5O3
Molecular Weight487.91 g/mol
Exact Mass487.16
IUPAC Name2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCC(C(=O)Nc1cc(C)on1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H25ClF3N5O3/c1-3-17(20(32)27-18-10-13(2)33-28-18)30-8-6-29(7-9-30)12-19(31)26-14-4-5-16(22)15(11-14)21(23,24)25/h4-5,10-11,17H,3,6-9,12H2,1-2H3,(H,26,31)(H,27,28,32)
InChIKeyXJPAKOSFHCMVKK-UHFFFAOYSA-N
XLogP3.63
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 46630654
(2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
CID 30725819
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110427091
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 42999341
2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 78832352
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,4-dimethylphenyl)propanamide
CID 24506780
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-(2,2,2-trifluoroethyl)acetamide
CID 31479408
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]acetamide
CID 78827334
2-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 111489807
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 24507817
N-(3-methyl-1,2-oxazol-5-yl)-2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 16596717

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The IUPAC name of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (CID 24560998) is 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.
What is the SMILES notation for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The canonical SMILES for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is CCC(C(=O)Nc1cc(C)on1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The InChIKey is XJPAKOSFHCMVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N5O3/c1-3-17(20(32)27-18-10-13(2)33-28-18)30-8-6-29(7-9-30)12-19(31)26-14-4-5-16(22)15(11-14)21(23,24)25/h4-5,10-11,17H,3,6-9,12H2,1-2H3,(H,26,31)(H,27,28,32).
What are the key properties of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 487.91 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 24560998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).