4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide

C21H31ClF3N5O2 — CID 42954529

IUPAC4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide
SMILESCC(C)C(CNC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)N(C)C
InChIInChI=1S/C21H31ClF3N5O2/c1-14(2)18(28(3)4)12-26-20(32)30-9-7-29(8-10-30)13-19(31)27-15-5-6-17(22)16(11-15)21(23,24)25/h5-6,11,14,18H,7-10,12-13H2,1-4H3,(H,26,32)(H,27,31)
InChIKeyAASMRHXBMNJWFB-UHFFFAOYSA-N
MW477.96 g/mol
LogP3.21
Rot. Bonds7

About 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide

4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide (PubChem CID 42954529) has the molecular formula C21H31ClF3N5O2 and a molecular weight of 477.96 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide
PubChem CID42954529
Molecular FormulaC21H31ClF3N5O2
Molecular Weight477.96 g/mol
Exact Mass477.21
IUPAC Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide
SMILESCC(C)C(CNC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)N(C)C
InChIInChI=1S/C21H31ClF3N5O2/c1-14(2)18(28(3)4)12-26-20(32)30-9-7-29(8-10-30)13-19(31)27-15-5-6-17(22)16(11-15)21(23,24)25/h5-6,11,14,18H,7-10,12-13H2,1-4H3,(H,26,32)(H,27,31)
InChIKeyAASMRHXBMNJWFB-UHFFFAOYSA-N
XLogP3.21
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide
CID 55910135
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-(2,2,2-trifluoroethyl)acetamide
CID 31479408
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 60501683
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-(cyclopropylcarbamoyl)propanamide
CID 46662484
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 42999341
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106223
2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 78832352
(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-(4-nitrophenyl)acetamide
CID 27246868
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8690878

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide (CID 42954529) is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide is CC(C)C(CNC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)N(C)C.
What is the InChIKey of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide?
The InChIKey is AASMRHXBMNJWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClF3N5O2/c1-14(2)18(28(3)4)12-26-20(32)30-9-7-29(8-10-30)13-19(31)27-15-5-6-17(22)16(11-15)21(23,24)25/h5-6,11,14,18H,7-10,12-13H2,1-4H3,(H,26,32)(H,27,31).
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide?
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide has a molecular weight of 477.96 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-(dimethylamino)-3-methylbutyl]piperazine-1-carboxamide is sourced from PubChem (CID 42954529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).