methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate

C29H28F3N3O3 — CID 20772350

IUPACmethyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C2Cc3ccc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)cc3C2)CC1
InChIInChI=1S/C29H28F3N3O3/c1-38-28(37)35-14-12-34(13-15-35)24-17-20-8-11-23(16-21(20)18-24)33-27(36)26-5-3-2-4-25(26)19-6-9-22(10-7-19)29(30,31)32/h2-11,16,24H,12-15,17-18H2,1H3,(H,33,36)
InChIKeyIOAOTXWMOYQBRM-UHFFFAOYSA-N
MW523.56 g/mol
LogP5.48
Rot. Bonds4

About methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate

methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate (PubChem CID 20772350) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
PubChem CID20772350
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Namemethyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C2Cc3ccc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)cc3C2)CC1
InChIInChI=1S/C29H28F3N3O3/c1-38-28(37)35-14-12-34(13-15-35)24-17-20-8-11-23(16-21(20)18-24)33-27(36)26-5-3-2-4-25(26)19-6-9-22(10-7-19)29(30,31)32/h2-11,16,24H,12-15,17-18H2,1H3,(H,33,36)
InChIKeyIOAOTXWMOYQBRM-UHFFFAOYSA-N
XLogP5.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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-(ethylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943858
N-[2-(propylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943847
N-[2-(cyclohexylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002843
2-morpholin-4-ylethyl N-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 59943748
N-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943885
N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296192
N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70311573
N-(1-acetyl-2,3-dihydro-1H-isoindol-5-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944299
N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944375
N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944370
N-[2-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54565598

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate (CID 20772350) is methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(C2Cc3ccc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)cc3C2)CC1.
What is the InChIKey of methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate?
The InChIKey is IOAOTXWMOYQBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-38-28(37)35-14-12-34(13-15-35)24-17-20-8-11-23(16-21(20)18-24)33-27(36)26-5-3-2-4-25(26)19-6-9-22(10-7-19)29(30,31)32/h2-11,16,24H,12-15,17-18H2,1H3,(H,33,36).
What are the key properties of methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate?
methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate has a molecular weight of 523.56 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 20772350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).