N-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide

C24H28F3N3O2 — CID 67621209

IUPACN-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCN(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccc2c(c1)CCOC2
InChIInChI=1S/C24H28F3N3O2/c1-28(23(31)19-5-6-20-17-32-14-7-18(20)15-19)8-9-29-10-12-30(13-11-29)22-4-2-3-21(16-22)24(25,26)27/h2-6,15-16H,7-14,17H2,1H3
InChIKeyDODWKJPXQCLCJJ-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.67
Rot. Bonds5

About N-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide

N-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide (PubChem CID 67621209) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
PubChem CID67621209
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC NameN-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCN(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccc2c(c1)CCOC2
InChIInChI=1S/C24H28F3N3O2/c1-28(23(31)19-5-6-20-17-32-14-7-18(20)15-19)8-9-29-10-12-30(13-11-29)22-4-2-3-21(16-22)24(25,26)27/h2-6,15-16H,7-14,17H2,1H3
InChIKeyDODWKJPXQCLCJJ-UHFFFAOYSA-N
XLogP3.67
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-
CID 9845148
(S)-1-(2-((R)-4-(6-fluoronaphthalen-1-yl)-2-methylpiperazin-1-yl)ethyl)-3,4-dihydro-1H-isochromene-6-carboxamide
CID 44431532
(S)-1-(2-(4-(6-fluoronaphthalen-2-yl)piperazin-1-yl)ethyl)isochroman-6-carboxamide
CID 44431535
1-(2-((R)-4-(6-fluoronaphthalen-1-yl)-2-methylpiperazin-1-yl)ethyl)-3,4-dihydro-1H-isochromene-6-carboxamide
CID 44431531
1-Phenyl-4-{3-[(2,2,3,3-tetrafluoropropoxy)methyl]benzoyl}piperazine
CID 2165934
3-(3,5-Dimethyl-phenyl)-4-[2-(1-methyl-piperidin-2-yl)-ethoxy]-7-trifluoromethyl-1H-quinolin-2-one
CID 44322165
(R)-1-(2-((R)-4-(6-fluoronaphthalen-1-yl)-2-methylpiperazin-1-yl)ethyl)-3,4-dihydro-1H-isochromene-6-carboxamide
CID 44431533
(S)-1-(2-((S)-4-(6-fluoronaphthalen-2-yl)-2-methylpiperazin-1-yl)ethyl)isochroman-6-carboxamide
CID 44431534
ethyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]benzoate
CID 121237914
Pnu-142093
CID 54176905
6-[4-(4-Fluorophenyl)piperazine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one
CID 16322443
N-(3-Fluorophenyl)-2-[N-methyl-1-(1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-6-yl)formamido]acetamide
CID 16326240

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The IUPAC name of N-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide (CID 67621209) is N-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide.
What is the SMILES notation for N-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The canonical SMILES for N-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide is CN(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccc2c(c1)CCOC2.
What is the InChIKey of N-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The InChIKey is DODWKJPXQCLCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-28(23(31)19-5-6-20-17-32-14-7-18(20)15-19)8-9-29-10-12-30(13-11-29)22-4-2-3-21(16-22)24(25,26)27/h2-6,15-16H,7-14,17H2,1H3.
What are the key properties of N-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
N-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide is sourced from PubChem (CID 67621209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).