benzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide

C25H26F3N3O2 — CID 144743643

IUPACbenzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
SMILESCN.O=CCN(C(=O)c1cccnc1)C1CCc2ccc(C(F)(F)F)cc21.c1ccccc1
InChIInChI=1S/C18H15F3N2O2.C6H6.CH5N/c19-18(20,21)14-5-3-12-4-6-16(15(12)10-14)23(8-9-24)17(25)13-2-1-7-22-11-13;1-2-4-6-5-3-1;1-2/h1-3,5,7,9-11,16H,4,6,8H2;1-6H;2H2,1H3
InChIKeyCHCTZCFMBQNMLT-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.69
Rot. Bonds4

About benzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide

benzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide (PubChem CID 144743643) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is benzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Namebenzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
PubChem CID144743643
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Namebenzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
SMILESCN.O=CCN(C(=O)c1cccnc1)C1CCc2ccc(C(F)(F)F)cc21.c1ccccc1
InChIInChI=1S/C18H15F3N2O2.C6H6.CH5N/c19-18(20,21)14-5-3-12-4-6-16(15(12)10-14)23(8-9-24)17(25)13-2-1-7-22-11-13;1-2-4-6-5-3-1;1-2/h1-3,5,7,9-11,16H,4,6,8H2;1-6H;2H2,1H3
InChIKeyCHCTZCFMBQNMLT-UHFFFAOYSA-N
XLogP4.69
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-N-(2-oxoethyl)pyridine-3-carboxamide
CID 144743698
2-[[(2-hydroxybenzoyl)-[(1R)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzamide
CID 118935295
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-hydroxy-N-[(1R)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 118935290
N-cyclopropyl-N-[(2,6-difluorophenyl)methyl]pyridine-3-carboxamide
CID 99795295
N-(3-aminopropyl)-N-cyclopentylpyridine-3-carboxamide
CID 43136838
N-(3-aminopropyl)-N-cyclohexylpyridine-3-carboxamide
CID 43319410
[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 155181304
3-[[benzoyl-[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]pyridine-2-carboxamide
CID 118935697
[3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate
CID 155181474
N-ethyl-N-pyrrolidin-3-ylpyridine-3-carboxamide
CID 63299166
N-(2-amino-2-oxo-1-pyridin-3-ylethyl)-N-[(1R)-6-cyano-2,3-dihydro-1H-inden-1-yl]benzamide
CID 118935478
2-aminoethyl pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 174924266

Frequently Asked Questions

What is the IUPAC name of benzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide?
The IUPAC name of benzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide (CID 144743643) is benzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for benzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide?
The canonical SMILES for benzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide is CN.O=CCN(C(=O)c1cccnc1)C1CCc2ccc(C(F)(F)F)cc21.c1ccccc1.
What is the InChIKey of benzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide?
The InChIKey is CHCTZCFMBQNMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2.C6H6.CH5N/c19-18(20,21)14-5-3-12-4-6-16(15(12)10-14)23(8-9-24)17(25)13-2-1-7-22-11-13;1-2-4-6-5-3-1;1-2/h1-3,5,7,9-11,16H,4,6,8H2;1-6H;2H2,1H3.
What are the key properties of benzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide?
benzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 144743643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).