N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide

C31H33F3N2O — CID 58002817

IUPACN-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)CC(NCC2CCCCC2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H33F3N2O/c1-20-6-5-9-28(29(20)22-10-13-25(14-11-22)31(32,33)34)30(37)36-26-15-12-23-16-27(18-24(23)17-26)35-19-21-7-3-2-4-8-21/h5-6,9-15,17,21,27,35H,2-4,7-8,16,18-19H2,1H3,(H,36,37)
InChIKeyOKBPYYMFFOTSKQ-UHFFFAOYSA-N
MW506.61 g/mol
LogP7.57
Rot. Bonds6

About N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide

N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 58002817) has the molecular formula C31H33F3N2O and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID58002817
Molecular FormulaC31H33F3N2O
Molecular Weight506.61 g/mol
Exact Mass506.25
IUPAC NameN-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)CC(NCC2CCCCC2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H33F3N2O/c1-20-6-5-9-28(29(20)22-10-13-25(14-11-22)31(32,33)34)30(37)36-26-15-12-23-16-27(18-24(23)17-26)35-19-21-7-3-2-4-8-21/h5-6,9-15,17,21,27,35H,2-4,7-8,16,18-19H2,1H3,(H,36,37)
InChIKeyOKBPYYMFFOTSKQ-UHFFFAOYSA-N
XLogP7.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 162577425
N-[2-(methanesulfonamidomethyl)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 11027521
N-[2-(2,2-dimethylpropanoylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943718
N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 24797979
3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002850
N-[2-(butylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002840
N-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943905
2-[4-(1,1-difluoroethyl)phenyl]-N-[(2R)-2-(methanesulfonamido)-2,3-dihydro-1H-inden-5-yl]-3-methylbenzamide
CID 59943799
methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate
CID 20772357
N-[2-(cyclohexylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002843
N-[(2R)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-(4-methylphenyl)benzamide
CID 101154629
3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide
CID 58002862

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide (CID 58002817) is N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NCC2CCCCC2)C3)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OKBPYYMFFOTSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O/c1-20-6-5-9-28(29(20)22-10-13-25(14-11-22)31(32,33)34)30(37)36-26-15-12-23-16-27(18-24(23)17-26)35-19-21-7-3-2-4-8-21/h5-6,9-15,17,21,27,35H,2-4,7-8,16,18-19H2,1H3,(H,36,37).
What are the key properties of N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 506.61 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58002817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).