N-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C22H21F3N4O2 — CID 20910199

IUPACN-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCn1cc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2c1=O
InChIInChI=1S/C22H21F3N4O2/c1-27-14-19(17-7-2-3-8-18(17)20(27)30)26-21(31)29-11-9-28(10-12-29)16-6-4-5-15(13-16)22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,31)
InChIKeySBJDUNNNWFNZSE-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.91
Rot. Bonds2

About N-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 20910199) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID20910199
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCn1cc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2c1=O
InChIInChI=1S/C22H21F3N4O2/c1-27-14-19(17-7-2-3-8-18(17)20(27)30)26-21(31)29-11-9-28(10-12-29)16-6-4-5-15(13-16)22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,31)
InChIKeySBJDUNNNWFNZSE-UHFFFAOYSA-N
XLogP3.91
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1329053
N-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114108
N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
N-(2-tert-butyl-6-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4600175
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38332211
N-[4-(dimethylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1485505
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
N-[2-(dimethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride
CID 22163785
N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122556418
N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 112806983
4-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4129039

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 20910199) is N-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is Cn1cc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2c1=O.
What is the InChIKey of N-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is SBJDUNNNWFNZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-27-14-19(17-7-2-3-8-18(17)20(27)30)26-21(31)29-11-9-28(10-12-29)16-6-4-5-15(13-16)22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,31).
What are the key properties of N-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 20910199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).