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

C18H23ClF3N5O3 — CID 42999341

IUPAC2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23ClF3N5O3/c1-11(16(29)25-17(30)23-2)27-7-5-26(6-8-27)10-15(28)24-12-3-4-14(19)13(9-12)18(20,21)22/h3-4,9,11H,5-8,10H2,1-2H3,(H,24,28)(H2,23,25,29,30)
InChIKeyIFULMXCCDKSYTN-UHFFFAOYSA-N
MW449.86 g/mol
LogP1.76
Rot. Bonds5

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

2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide (PubChem CID 42999341) has the molecular formula C18H23ClF3N5O3 and a molecular weight of 449.86 g/mol. Its IUPAC name is 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
PubChem CID42999341
Molecular FormulaC18H23ClF3N5O3
Molecular Weight449.86 g/mol
Exact Mass449.14
IUPAC Name2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23ClF3N5O3/c1-11(16(29)25-17(30)23-2)27-7-5-26(6-8-27)10-15(28)24-12-3-4-14(19)13(9-12)18(20,21)22/h3-4,9,11H,5-8,10H2,1-2H3,(H,24,28)(H2,23,25,29,30)
InChIKeyIFULMXCCDKSYTN-UHFFFAOYSA-N
XLogP1.76
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(cyclopropylcarbamoyl)propanamide
CID 46662484
(2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
CID 30725819
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
2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 78832352
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]acetamide
CID 78827334
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 31479408
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide
CID 42954529
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 60501683
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 27246868
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8690878
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 5090907

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide (CID 42999341) is 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)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-(methylcarbamoyl)propanamide?
The InChIKey is IFULMXCCDKSYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3N5O3/c1-11(16(29)25-17(30)23-2)27-7-5-26(6-8-27)10-15(28)24-12-3-4-14(19)13(9-12)18(20,21)22/h3-4,9,11H,5-8,10H2,1-2H3,(H,24,28)(H2,23,25,29,30).
What are the key properties of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide has a molecular weight of 449.86 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-(methylcarbamoyl)propanamide is sourced from PubChem (CID 42999341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).