N-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide

C21H21F3N4O3 — CID 44578174

IUPACN-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide
SMILESCNC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H21F3N4O3/c1-25-18(29)14-6-8-15(9-7-14)26-20(31)28-12-10-27(11-13-28)19(30)16-4-2-3-5-17(16)21(22,23)24/h2-9H,10-13H2,1H3,(H,25,29)(H,26,31)
InChIKeyDDKLOLFRHSOZOF-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.05
Rot. Bonds3

About N-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide

N-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide (PubChem CID 44578174) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is N-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide
PubChem CID44578174
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC NameN-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide
SMILESCNC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H21F3N4O3/c1-25-18(29)14-6-8-15(9-7-14)26-20(31)28-12-10-27(11-13-28)19(30)16-4-2-3-5-17(16)21(22,23)24/h2-9H,10-13H2,1H3,(H,25,29)(H,26,31)
InChIKeyDDKLOLFRHSOZOF-UHFFFAOYSA-N
XLogP3.05
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Balicatib
CID 10201696
3,4-Difluoro-N-{2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-YL]ethyl}benzamide
CID 53393916
Darenzepine
CID 9819661
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 5329889
1-{8-Oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}-3-propylurea
CID 11336543
N-[4-(4-Phenyl-piperazin-1-yl)-butyl]-benzamide
CID 14162480
3,4-Difluoro-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzamide
CID 25105698
N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-1,3-dihydro-2H-isoindole-2-carboxamide
CID 57509628
(S)-N-(6-(hydroxyamino)-6-oxohexyl)-4-(3-(2-oxo-1-phenyl-2-((3-(trifluoromethyl)phenyl)amino)ethyl)ureido)benzamide (L8)
CID 72705683
N-[4-(1-benzoylpiperidin-4-yl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
CID 57510023
8-(2,6-difluorobenzoyl)-N-[4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 71566536
4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide
CID 126483567

Frequently Asked Questions

What is the IUPAC name of N-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide (CID 44578174) is N-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide is CNC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of N-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide?
The InChIKey is DDKLOLFRHSOZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-25-18(29)14-6-8-15(9-7-14)26-20(31)28-12-10-27(11-13-28)19(30)16-4-2-3-5-17(16)21(22,23)24/h2-9H,10-13H2,1H3,(H,25,29)(H,26,31).
What are the key properties of N-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide?
N-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide has a molecular weight of 434.42 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide is sourced from PubChem (CID 44578174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).