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

C22H32ClF3N4O2 — CID 46630654

IUPAC2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
SMILESCC(C(=O)N(C(C)C)C(C)C)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H32ClF3N4O2/c1-14(2)30(15(3)4)21(32)16(5)29-10-8-28(9-11-29)13-20(31)27-17-6-7-19(23)18(12-17)22(24,25)26/h6-7,12,14-16H,8-11,13H2,1-5H3,(H,27,31)
InChIKeyQBCFMFTUEUAPEK-UHFFFAOYSA-N
MW476.97 g/mol
LogP3.95
Rot. Bonds7

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

2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide (PubChem CID 46630654) has the molecular formula C22H32ClF3N4O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
PubChem CID46630654
Molecular FormulaC22H32ClF3N4O2
Molecular Weight476.97 g/mol
Exact Mass476.22
IUPAC Name2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
SMILESCC(C(=O)N(C(C)C)C(C)C)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H32ClF3N4O2/c1-14(2)30(15(3)4)21(32)16(5)29-10-8-28(9-11-29)13-20(31)27-17-6-7-19(23)18(12-17)22(24,25)26/h6-7,12,14-16H,8-11,13H2,1-5H3,(H,27,31)
InChIKeyQBCFMFTUEUAPEK-UHFFFAOYSA-N
XLogP3.95
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(methylcarbamoyl)propanamide
CID 42999341
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-(2,4-dimethylphenyl)propanamide
CID 24506780
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
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-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 78832352
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide
CID 42954529
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,N-di(propan-2-yl)propanamide?
The IUPAC name of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide (CID 46630654) is 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide is CC(C(=O)N(C(C)C)C(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,N-di(propan-2-yl)propanamide?
The InChIKey is QBCFMFTUEUAPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClF3N4O2/c1-14(2)30(15(3)4)21(32)16(5)29-10-8-28(9-11-29)13-20(31)27-17-6-7-19(23)18(12-17)22(24,25)26/h6-7,12,14-16H,8-11,13H2,1-5H3,(H,27,31).
What are the key properties of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide?
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide has a molecular weight of 476.97 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 46630654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).