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

C29H29F6N3O2 — CID 24988229

IUPAC(3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
SMILESCC(C)c1ccc(N2C(=O)[C@H](NC(C)(C)c3ccc(C(F)(F)F)nc3)C[C@@H]2c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C29H29F6N3O2/c1-17(2)18-8-11-21(12-9-18)38-24(19-6-5-7-22(14-19)40-29(33,34)35)15-23(26(38)39)37-27(3,4)20-10-13-25(36-16-20)28(30,31)32/h5-14,16-17,23-24,37H,15H2,1-4H3/t23-,24-/m1/s1
InChIKeyRWGNHERYZSAYBA-DNQXCXABSA-N
MW565.56 g/mol
LogP7.49
Rot. Bonds7

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

(3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one (PubChem CID 24988229) has the molecular formula C29H29F6N3O2 and a molecular weight of 565.56 g/mol. Its IUPAC name is (3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
PubChem CID24988229
Molecular FormulaC29H29F6N3O2
Molecular Weight565.56 g/mol
Exact Mass565.22
IUPAC Name(3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
SMILESCC(C)c1ccc(N2C(=O)[C@H](NC(C)(C)c3ccc(C(F)(F)F)nc3)C[C@@H]2c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C29H29F6N3O2/c1-17(2)18-8-11-21(12-9-18)38-24(19-6-5-7-22(14-19)40-29(33,34)35)15-23(26(38)39)37-27(3,4)20-10-13-25(36-16-20)28(30,31)32/h5-14,16-17,23-24,37H,15H2,1-4H3/t23-,24-/m1/s1
InChIKeyRWGNHERYZSAYBA-DNQXCXABSA-N
XLogP7.49
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The IUPAC name of (3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one (CID 24988229) is (3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one.
What is the SMILES notation for (3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The canonical SMILES for (3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one is CC(C)c1ccc(N2C(=O)[C@H](NC(C)(C)c3ccc(C(F)(F)F)nc3)C[C@@H]2c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of (3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The InChIKey is RWGNHERYZSAYBA-DNQXCXABSA-N. The full InChI is InChI=1S/C29H29F6N3O2/c1-17(2)18-8-11-21(12-9-18)38-24(19-6-5-7-22(14-19)40-29(33,34)35)15-23(26(38)39)37-27(3,4)20-10-13-25(36-16-20)28(30,31)32/h5-14,16-17,23-24,37H,15H2,1-4H3/t23-,24-/m1/s1.
What are the key properties of (3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
(3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one has a molecular weight of 565.56 g/mol, XLogP of 7.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-(4-propan-2-ylphenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one is sourced from PubChem (CID 24988229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).