(2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one

C30H28F7N3O8 — CID 24991552

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
SMILESCC(C)(N[C@@H]1C[C@H](c2cccc(F)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C26H22F7N3O2.C4H6O6/c1-24(2,16-6-11-22(34-14-16)25(28,29)30)35-20-13-21(15-4-3-5-17(27)12-15)36(23(20)37)18-7-9-19(10-8-18)38-26(31,32)33;5-1(3(7)8)2(6)4(9)10/h3-12,14,20-21,35H,13H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-,21-;1-,2-/m11/s1
InChIKeyRKRRUKCQAUNITP-FGFNYUQDSA-N
MW691.55 g/mol
LogP4.39
Rot. Bonds9

About (2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one

(2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one (PubChem CID 24991552) has the molecular formula C30H28F7N3O8 and a molecular weight of 691.55 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
PubChem CID24991552
Molecular FormulaC30H28F7N3O8
Molecular Weight691.55 g/mol
Exact Mass691.18
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
SMILESCC(C)(N[C@@H]1C[C@H](c2cccc(F)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C26H22F7N3O2.C4H6O6/c1-24(2,16-6-11-22(34-14-16)25(28,29)30)35-20-13-21(15-4-3-5-17(27)12-15)36(23(20)37)18-7-9-19(10-8-18)38-26(31,32)33;5-1(3(7)8)2(6)4(9)10/h3-12,14,20-21,35H,13H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-,21-;1-,2-/m11/s1
InChIKeyRKRRUKCQAUNITP-FGFNYUQDSA-N
XLogP4.39
TPSA169.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.55
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one (CID 24991552) is (2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one is CC(C)(N[C@@H]1C[C@H](c2cccc(F)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The InChIKey is RKRRUKCQAUNITP-FGFNYUQDSA-N. The full InChI is InChI=1S/C26H22F7N3O2.C4H6O6/c1-24(2,16-6-11-22(34-14-16)25(28,29)30)35-20-13-21(15-4-3-5-17(27)12-15)36(23(20)37)18-7-9-19(10-8-18)38-26(31,32)33;5-1(3(7)8)2(6)4(9)10/h3-12,14,20-21,35H,13H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-,21-;1-,2-/m11/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
(2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one has a molecular weight of 691.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;(3R,5R)-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one is sourced from PubChem (CID 24991552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).