ethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C26H25F3N2O4 — CID 58230809

IUPACethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc3c(c2)C[C@@H](CC(=O)OCc2ccccc2)C3)c1C(F)(F)F
InChIInChI=1S/C26H25F3N2O4/c1-2-34-25(33)22-14-30-31(24(22)26(27,28)29)15-18-8-9-20-11-19(12-21(20)10-18)13-23(32)35-16-17-6-4-3-5-7-17/h3-10,14,19H,2,11-13,15-16H2,1H3/t19-/m0/s1
InChIKeyFVECSAZHCRBRSG-IBGZPJMESA-N
MW486.49 g/mol
LogP4.98
Rot. Bonds8

About ethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 58230809) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is ethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID58230809
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Nameethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc3c(c2)C[C@@H](CC(=O)OCc2ccccc2)C3)c1C(F)(F)F
InChIInChI=1S/C26H25F3N2O4/c1-2-34-25(33)22-14-30-31(24(22)26(27,28)29)15-18-8-9-20-11-19(12-21(20)10-18)13-23(32)35-16-17-6-4-3-5-7-17/h3-10,14,19H,2,11-13,15-16H2,1H3/t19-/m0/s1
InChIKeyFVECSAZHCRBRSG-IBGZPJMESA-N
XLogP4.98
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 58230809) is ethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc3c(c2)C[C@@H](CC(=O)OCc2ccccc2)C3)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is FVECSAZHCRBRSG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-2-34-25(33)22-14-30-31(24(22)26(27,28)29)15-18-8-9-20-11-19(12-21(20)10-18)13-23(32)35-16-17-6-4-3-5-7-17/h3-10,14,19H,2,11-13,15-16H2,1H3/t19-/m0/s1.
What are the key properties of ethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 486.49 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 58230809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).