ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate

C32H30F7N3O4 — CID 87303654

IUPACethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)CC1c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C32H30F7N3O4/c1-6-46-28(44)27-23(14-26(43)41-27)24-13-22(21-8-7-20(33)9-16(21)2)25(15-40-24)42(5)29(45)30(3,4)17-10-18(31(34,35)36)12-19(11-17)32(37,38)39/h7-13,15,23,27H,6,14H2,1-5H3,(H,41,43)
InChIKeyFRJVDTRECFINKC-UHFFFAOYSA-N
MW653.60 g/mol
LogP6.71
Rot. Bonds7

About ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate

ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 87303654) has the molecular formula C32H30F7N3O4 and a molecular weight of 653.60 g/mol. Its IUPAC name is ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID87303654
Molecular FormulaC32H30F7N3O4
Molecular Weight653.60 g/mol
Exact Mass653.21
IUPAC Nameethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)CC1c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C32H30F7N3O4/c1-6-46-28(44)27-23(14-26(43)41-27)24-13-22(21-8-7-20(33)9-16(21)2)25(15-40-24)42(5)29(45)30(3,4)17-10-18(31(34,35)36)12-19(11-17)32(37,38)39/h7-13,15,23,27H,6,14H2,1-5H3,(H,41,43)
InChIKeyFRJVDTRECFINKC-UHFFFAOYSA-N
XLogP6.71
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.60
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate (CID 87303654) is ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate is CCOC(=O)C1NC(=O)CC1c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is FRJVDTRECFINKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F7N3O4/c1-6-46-28(44)27-23(14-26(43)41-27)24-13-22(21-8-7-20(33)9-16(21)2)25(15-40-24)42(5)29(45)30(3,4)17-10-18(31(34,35)36)12-19(11-17)32(37,38)39/h7-13,15,23,27H,6,14H2,1-5H3,(H,41,43).
What are the key properties of ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate?
ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 653.60 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 87303654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).