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

C21H29ClF3N5O3 — CID 55910135

IUPAC4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)CCNC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H29ClF3N5O3/c1-3-29(4-2)19(32)7-8-26-20(33)30-11-9-28(10-12-30)14-18(31)27-15-5-6-17(22)16(13-15)21(23,24)25/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,26,33)(H,27,31)
InChIKeyPQOJRISPRMUXKR-UHFFFAOYSA-N
MW491.94 g/mol
LogP2.88
Rot. Bonds8

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

4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide (PubChem CID 55910135) has the molecular formula C21H29ClF3N5O3 and a molecular weight of 491.94 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide
PubChem CID55910135
Molecular FormulaC21H29ClF3N5O3
Molecular Weight491.94 g/mol
Exact Mass491.19
IUPAC Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)CCNC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H29ClF3N5O3/c1-3-29(4-2)19(32)7-8-26-20(33)30-11-9-28(10-12-30)14-18(31)27-15-5-6-17(22)16(13-15)21(23,24)25/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,26,33)(H,27,31)
InChIKeyPQOJRISPRMUXKR-UHFFFAOYSA-N
XLogP2.88
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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
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,N-di(propan-2-yl)propanamide
CID 46630654
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
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 27246868
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(cyclopropylcarbamoyl)propanamide
CID 46662484
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2-oxooxolan-3-yl)piperazin-1-yl]acetamide
CID 46689409
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 30736768
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 42999341

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide (CID 55910135) is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide is CCN(CC)C(=O)CCNC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide?
The InChIKey is PQOJRISPRMUXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClF3N5O3/c1-3-29(4-2)19(32)7-8-26-20(33)30-11-9-28(10-12-30)14-18(31)27-15-5-6-17(22)16(13-15)21(23,24)25/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,26,33)(H,27,31).
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide?
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide has a molecular weight of 491.94 g/mol, XLogP of 2.88, 8 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-[3-(diethylamino)-3-oxopropyl]piperazine-1-carboxamide is sourced from PubChem (CID 55910135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).