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

C27H22F9N3O3 — CID 59153205

IUPAC5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCC(C)(NC1CC(c2cccc(OC(F)(F)F)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccc(OC(F)(F)F)nc1
InChIInChI=1S/C27H22F9N3O3/c1-24(2,17-8-11-22(37-14-17)42-27(34,35)36)38-20-13-21(15-4-3-5-19(12-15)41-26(31,32)33)39(23(20)40)18-9-6-16(7-10-18)25(28,29)30/h3-12,14,20-21,38H,13H2,1-2H3
InChIKeyMUOGOYVSRNUXJV-UHFFFAOYSA-N
MW607.47 g/mol
LogP7.27
Rot. Bonds7

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

5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 59153205) has the molecular formula C27H22F9N3O3 and a molecular weight of 607.47 g/mol. Its IUPAC name is 5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID59153205
Molecular FormulaC27H22F9N3O3
Molecular Weight607.47 g/mol
Exact Mass607.15
IUPAC Name5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCC(C)(NC1CC(c2cccc(OC(F)(F)F)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccc(OC(F)(F)F)nc1
InChIInChI=1S/C27H22F9N3O3/c1-24(2,17-8-11-22(37-14-17)42-27(34,35)36)38-20-13-21(15-4-3-5-19(12-15)41-26(31,32)33)39(23(20)40)18-9-6-16(7-10-18)25(28,29)30/h3-12,14,20-21,38H,13H2,1-2H3
InChIKeyMUOGOYVSRNUXJV-UHFFFAOYSA-N
XLogP7.27
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.47
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 59153205) is 5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is CC(C)(NC1CC(c2cccc(OC(F)(F)F)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccc(OC(F)(F)F)nc1.
What is the InChIKey of 5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is MUOGOYVSRNUXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F9N3O3/c1-24(2,17-8-11-22(37-14-17)42-27(34,35)36)38-20-13-21(15-4-3-5-19(12-15)41-26(31,32)33)39(23(20)40)18-9-6-16(7-10-18)25(28,29)30/h3-12,14,20-21,38H,13H2,1-2H3.
What are the key properties of 5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 607.47 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethoxy)-3-pyridinyl]propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 59153205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).