ethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate

C29H27F3N2O3 — CID 162713210

IUPACethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate
SMILESCCOC(=O)c1cccc([C@H]2C[C@@H](N[C@H]3CCc4ccccc43)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H27F3N2O3/c1-2-37-28(36)20-8-5-7-19(16-20)26-17-25(33-24-15-10-18-6-3-4-9-23(18)24)27(35)34(26)22-13-11-21(12-14-22)29(30,31)32/h3-9,11-14,16,24-26,33H,2,10,15,17H2,1H3/t24-,25+,26+/m0/s1
InChIKeyWZUMDQZGROTWPQ-JIMJEQGWSA-N
MW508.54 g/mol
LogP6.01
Rot. Bonds6

About ethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate

ethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate (PubChem CID 162713210) has the molecular formula C29H27F3N2O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is ethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate
PubChem CID162713210
Molecular FormulaC29H27F3N2O3
Molecular Weight508.54 g/mol
Exact Mass508.20
IUPAC Nameethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate
SMILESCCOC(=O)c1cccc([C@H]2C[C@@H](N[C@H]3CCc4ccccc43)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H27F3N2O3/c1-2-37-28(36)20-8-5-7-19(16-20)26-17-25(33-24-15-10-18-6-3-4-9-23(18)24)27(35)34(26)22-13-11-21(12-14-22)29(30,31)32/h3-9,11-14,16,24-26,33H,2,10,15,17H2,1H3/t24-,25+,26+/m0/s1
InChIKeyWZUMDQZGROTWPQ-JIMJEQGWSA-N
XLogP6.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate?
The IUPAC name of ethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate (CID 162713210) is ethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate?
The canonical SMILES for ethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate is CCOC(=O)c1cccc([C@H]2C[C@@H](N[C@H]3CCc4ccccc43)C(=O)N2c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate?
The InChIKey is WZUMDQZGROTWPQ-JIMJEQGWSA-N. The full InChI is InChI=1S/C29H27F3N2O3/c1-2-37-28(36)20-8-5-7-19(16-20)26-17-25(33-24-15-10-18-6-3-4-9-23(18)24)27(35)34(26)22-13-11-21(12-14-22)29(30,31)32/h3-9,11-14,16,24-26,33H,2,10,15,17H2,1H3/t24-,25+,26+/m0/s1.
What are the key properties of ethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate?
ethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate has a molecular weight of 508.54 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,4R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate is sourced from PubChem (CID 162713210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).