ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C38H39F3N4O3 — CID 130211482

IUPACethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Nc3ccc(C5CCN(C(=O)C6CC6)CC5)cc3C)CC4)c2)c1C(F)(F)F
InChIInChI=1S/C38H39F3N4O3/c1-3-48-37(47)31-22-42-45(35(31)38(39,40)41)29-8-4-7-28(21-29)30-9-5-6-25-12-15-33(34(25)30)43-32-14-13-27(20-23(32)2)24-16-18-44(19-17-24)36(46)26-10-11-26/h4-9,13-14,20-22,24,26,33,43H,3,10-12,15-19H2,1-2H3
InChIKeyAFNOLBDUEUKORA-UHFFFAOYSA-N
MW656.75 g/mol
LogP8.26
Rot. Bonds8

About ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 130211482) has the molecular formula C38H39F3N4O3 and a molecular weight of 656.75 g/mol. Its IUPAC name is ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID130211482
Molecular FormulaC38H39F3N4O3
Molecular Weight656.75 g/mol
Exact Mass656.30
IUPAC Nameethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Nc3ccc(C5CCN(C(=O)C6CC6)CC5)cc3C)CC4)c2)c1C(F)(F)F
InChIInChI=1S/C38H39F3N4O3/c1-3-48-37(47)31-22-42-45(35(31)38(39,40)41)29-8-4-7-28(21-29)30-9-5-6-25-12-15-33(34(25)30)43-32-14-13-27(20-23(32)2)24-16-18-44(19-17-24)36(46)26-10-11-26/h4-9,13-14,20-22,24,26,33,43H,3,10-12,15-19H2,1-2H3
InChIKeyAFNOLBDUEUKORA-UHFFFAOYSA-N
XLogP8.26
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

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Related Compounds

1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 118627950
ethyl 5-methyl-1-[4-[3-(2-methyl-4-piperidin-4-ylanilino)-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate
CID 142797750
[4-[4-[(7-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-methylphenyl]piperidin-1-yl]-cyclopropylmethanone
CID 118627902
ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate
CID 137370358
1-[6-[3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid
CID 130224629
ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 126754211
1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
CID 118627974
4-[4-[[(1R)-7-[3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid
CID 129246859
1-[3-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid
CID 129246884
1-[3-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid
CID 129246878
1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine
CID 138498260
1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid
CID 129246908

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 130211482) is ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Nc3ccc(C5CCN(C(=O)C6CC6)CC5)cc3C)CC4)c2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is AFNOLBDUEUKORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N4O3/c1-3-48-37(47)31-22-42-45(35(31)38(39,40)41)29-8-4-7-28(21-29)30-9-5-6-25-12-15-33(34(25)30)43-32-14-13-27(20-23(32)2)24-16-18-44(19-17-24)36(46)26-10-11-26/h4-9,13-14,20-22,24,26,33,43H,3,10-12,15-19H2,1-2H3.
What are the key properties of ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 656.75 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 130211482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).