(3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one

C26H23F6N3O2 — CID 24987123

IUPAC(3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
SMILESCC(C)(N[C@H]1C[C@@H](c2ccccc2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C26H23F6N3O2/c1-24(2,17-8-13-22(33-15-17)25(27,28)29)34-20-14-21(16-6-4-3-5-7-16)35(23(20)36)18-9-11-19(12-10-18)37-26(30,31)32/h3-13,15,20-21,34H,14H2,1-2H3/t20-,21-/m0/s1
InChIKeyISZNJKUIHAMXDG-SFTDATJTSA-N
MW523.48 g/mol
LogP6.37
Rot. Bonds6

About (3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one

(3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one (PubChem CID 24987123) has the molecular formula C26H23F6N3O2 and a molecular weight of 523.48 g/mol. Its IUPAC name is (3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
PubChem CID24987123
Molecular FormulaC26H23F6N3O2
Molecular Weight523.48 g/mol
Exact Mass523.17
IUPAC Name(3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
SMILESCC(C)(N[C@H]1C[C@@H](c2ccccc2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C26H23F6N3O2/c1-24(2,17-8-13-22(33-15-17)25(27,28)29)34-20-14-21(16-6-4-3-5-7-16)35(23(20)36)18-9-11-19(12-10-18)37-26(30,31)32/h3-13,15,20-21,34H,14H2,1-2H3/t20-,21-/m0/s1
InChIKeyISZNJKUIHAMXDG-SFTDATJTSA-N
XLogP6.37
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one (CID 24987123) is (3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-phenyl-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](c2ccccc2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The InChIKey is ISZNJKUIHAMXDG-SFTDATJTSA-N. The full InChI is InChI=1S/C26H23F6N3O2/c1-24(2,17-8-13-22(33-15-17)25(27,28)29)34-20-14-21(16-6-4-3-5-7-16)35(23(20)36)18-9-11-19(12-10-18)37-26(30,31)32/h3-13,15,20-21,34H,14H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
(3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one has a molecular weight of 523.48 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one is sourced from PubChem (CID 24987123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).