N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide

C25H27F6N3O — CID 10323671

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1c2ccccc2CN1CCN1CCCCC1
InChIInChI=1S/C25H27F6N3O/c26-24(27,28)19-12-17(13-20(14-19)25(29,30)31)15-32-23(35)22-21-7-3-2-6-18(21)16-34(22)11-10-33-8-4-1-5-9-33/h2-3,6-7,12-14,22H,1,4-5,8-11,15-16H2,(H,32,35)
InChIKeyNNJFKHKXLXXYAU-UHFFFAOYSA-N
MW499.50 g/mol
LogP5.38
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide (PubChem CID 10323671) has the molecular formula C25H27F6N3O and a molecular weight of 499.50 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide
PubChem CID10323671
Molecular FormulaC25H27F6N3O
Molecular Weight499.50 g/mol
Exact Mass499.21
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1c2ccccc2CN1CCN1CCCCC1
InChIInChI=1S/C25H27F6N3O/c26-24(27,28)19-12-17(13-20(14-19)25(29,30)31)15-32-23(35)22-21-7-3-2-6-18(21)16-34(22)11-10-33-8-4-1-5-9-33/h2-3,6-7,12-14,22H,1,4-5,8-11,15-16H2,(H,32,35)
InChIKeyNNJFKHKXLXXYAU-UHFFFAOYSA-N
XLogP5.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide with MolForge

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Related Compounds

methyl 4-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindol-2-yl]ethyl]piperazine-1-carboxylate
CID 10076443
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide
CID 22086513
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide
CID 10346048
2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167554
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]butanamide;cyclopropane
CID 142976866
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylidenecyclopentane-1-carboxamide
CID 59888732
(4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 99732433
(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096226
(2S,4S)-4-amino-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 77083546
1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 162579334
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
CID 122181145
N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 10006385

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide (CID 10323671) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1c2ccccc2CN1CCN1CCCCC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is NNJFKHKXLXXYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O/c26-24(27,28)19-12-17(13-20(14-19)25(29,30)31)15-32-23(35)22-21-7-3-2-6-18(21)16-34(22)11-10-33-8-4-1-5-9-33/h2-3,6-7,12-14,22H,1,4-5,8-11,15-16H2,(H,32,35).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 499.50 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-piperidin-1-ylethyl)-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 10323671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).