methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate

C27H24F4N2O3 — CID 59200584

IUPACmethyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1cccc([C@@H]2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H24F4N2O3/c1-36-26(35)19-7-4-6-18(16-19)23-10-5-15-33(23)25(34)24(32-22-9-3-2-8-21(22)28)17-11-13-20(14-12-17)27(29,30)31/h2-4,6-9,11-14,16,23-24,32H,5,10,15H2,1H3/t23-,24?/m0/s1
InChIKeyLTCSNCYRWCBZQD-UXMRNZNESA-N
MW500.49 g/mol
LogP6.15
Rot. Bonds6

About methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate

methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate (PubChem CID 59200584) has the molecular formula C27H24F4N2O3 and a molecular weight of 500.49 g/mol. Its IUPAC name is methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate
PubChem CID59200584
Molecular FormulaC27H24F4N2O3
Molecular Weight500.49 g/mol
Exact Mass500.17
IUPAC Namemethyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1cccc([C@@H]2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H24F4N2O3/c1-36-26(35)19-7-4-6-18(16-19)23-10-5-15-33(23)25(34)24(32-22-9-3-2-8-21(22)28)17-11-13-20(14-12-17)27(29,30)31/h2-4,6-9,11-14,16,23-24,32H,5,10,15H2,1H3/t23-,24?/m0/s1
InChIKeyLTCSNCYRWCBZQD-UXMRNZNESA-N
XLogP6.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.49
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate (CID 59200584) is methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate is COC(=O)c1cccc([C@@H]2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate?
The InChIKey is LTCSNCYRWCBZQD-UXMRNZNESA-N. The full InChI is InChI=1S/C27H24F4N2O3/c1-36-26(35)19-7-4-6-18(16-19)23-10-5-15-33(23)25(34)24(32-22-9-3-2-8-21(22)28)17-11-13-20(14-12-17)27(29,30)31/h2-4,6-9,11-14,16,23-24,32H,5,10,15H2,1H3/t23-,24?/m0/s1.
What are the key properties of methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate?
methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate has a molecular weight of 500.49 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate is sourced from PubChem (CID 59200584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).