N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C21H25F3N4O — CID 112806983

IUPACN-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCN(CCNC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C21H25F3N4O/c1-26(18-7-3-2-4-8-18)11-10-25-20(29)28-14-12-27(13-15-28)19-9-5-6-17(16-19)21(22,23)24/h2-9,16H,10-15H2,1H3,(H,25,29)
InChIKeyDBUONUDYMLXUJG-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.67
Rot. Bonds5

About N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 112806983) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID112806983
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC NameN-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCN(CCNC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C21H25F3N4O/c1-26(18-7-3-2-4-8-18)11-10-25-20(29)28-14-12-27(13-15-28)19-9-5-6-17(16-19)21(22,23)24/h2-9,16H,10-15H2,1H3,(H,25,29)
InChIKeyDBUONUDYMLXUJG-UHFFFAOYSA-N
XLogP3.67
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride
CID 22163785
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38332211
N-[(1-phenylcyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46699763
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38336448
4-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide
CID 27537143
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38151808
2-methyl-N-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111234051
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 52543700
4-(3-acetamidophenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105854
N-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114108
N-[3-(dimethylamino)propyl]-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113106335

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 112806983) is N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CN(CCNC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1.
What is the InChIKey of N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is DBUONUDYMLXUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-26(18-7-3-2-4-8-18)11-10-25-20(29)28-14-12-27(13-15-28)19-9-5-6-17(16-19)21(22,23)24/h2-9,16H,10-15H2,1H3,(H,25,29).
What are the key properties of N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 112806983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).