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

C26H22F7N3O2 — CID 24987479

IUPAC(3S,5S)-5-(4-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](c2ccc(F)cc2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C26H22F7N3O2/c1-24(2,16-5-12-22(34-14-16)25(28,29)30)35-20-13-21(15-3-6-17(27)7-4-15)36(23(20)37)18-8-10-19(11-9-18)38-26(31,32)33/h3-12,14,20-21,35H,13H2,1-2H3/t20-,21-/m0/s1
InChIKeyLHGSKCGGGJRLIP-SFTDATJTSA-N
MW541.47 g/mol
LogP6.51
Rot. Bonds6

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

(3S,5S)-5-(4-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one (PubChem CID 24987479) has the molecular formula C26H22F7N3O2 and a molecular weight of 541.47 g/mol. Its IUPAC name is (3S,5S)-5-(4-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(4-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
PubChem CID24987479
Molecular FormulaC26H22F7N3O2
Molecular Weight541.47 g/mol
Exact Mass541.16
IUPAC Name(3S,5S)-5-(4-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](c2ccc(F)cc2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C26H22F7N3O2/c1-24(2,16-5-12-22(34-14-16)25(28,29)30)35-20-13-21(15-3-6-17(27)7-4-15)36(23(20)37)18-8-10-19(11-9-18)38-26(31,32)33/h3-12,14,20-21,35H,13H2,1-2H3/t20-,21-/m0/s1
InChIKeyLHGSKCGGGJRLIP-SFTDATJTSA-N
XLogP6.51
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(4-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-(4-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one (CID 24987479) is (3S,5S)-5-(4-fluorophenyl)-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-(4-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-(4-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](c2ccc(F)cc2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (3S,5S)-5-(4-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The InChIKey is LHGSKCGGGJRLIP-SFTDATJTSA-N. The full InChI is InChI=1S/C26H22F7N3O2/c1-24(2,16-5-12-22(34-14-16)25(28,29)30)35-20-13-21(15-3-6-17(27)7-4-15)36(23(20)37)18-8-10-19(11-9-18)38-26(31,32)33/h3-12,14,20-21,35H,13H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (3S,5S)-5-(4-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
(3S,5S)-5-(4-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one has a molecular weight of 541.47 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(4-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one is sourced from PubChem (CID 24987479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).