(3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

C20H16F8N4O3 — CID 155864723

IUPAC(3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C[C@H]2[C@H](CCN2c2cc(C(F)(F)F)ncn2)N1Cc1cc(F)cc(F)c1
InChIInChI=1S/C18H15F5N4O.C2HF3O2/c19-11-3-10(4-12(20)5-11)8-27-13-1-2-26(14(13)6-17(27)28)16-7-15(18(21,22)23)24-9-25-16;3-2(4,5)1(6)7/h3-5,7,9,13-14H,1-2,6,8H2;(H,6,7)/t13-,14-;/m0./s1
InChIKeySMZYSLCEJZOGHM-IODNYQNNSA-N
MW512.36 g/mol
LogP3.79
Rot. Bonds3

About (3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

(3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155864723) has the molecular formula C20H16F8N4O3 and a molecular weight of 512.36 g/mol. Its IUPAC name is (3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID155864723
Molecular FormulaC20H16F8N4O3
Molecular Weight512.36 g/mol
Exact Mass512.11
IUPAC Name(3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C[C@H]2[C@H](CCN2c2cc(C(F)(F)F)ncn2)N1Cc1cc(F)cc(F)c1
InChIInChI=1S/C18H15F5N4O.C2HF3O2/c19-11-3-10(4-12(20)5-11)8-27-13-1-2-26(14(13)6-17(27)28)16-7-15(18(21,22)23)24-9-25-16;3-2(4,5)1(6)7/h3-5,7,9,13-14H,1-2,6,8H2;(H,6,7)/t13-,14-;/m0./s1
InChIKeySMZYSLCEJZOGHM-IODNYQNNSA-N
XLogP3.79
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 155864723) is (3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C[C@H]2[C@H](CCN2c2cc(C(F)(F)F)ncn2)N1Cc1cc(F)cc(F)c1.
What is the InChIKey of (3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is SMZYSLCEJZOGHM-IODNYQNNSA-N. The full InChI is InChI=1S/C18H15F5N4O.C2HF3O2/c19-11-3-10(4-12(20)5-11)8-27-13-1-2-26(14(13)6-17(27)28)16-7-15(18(21,22)23)24-9-25-16;3-2(4,5)1(6)7/h3-5,7,9,13-14H,1-2,6,8H2;(H,6,7)/t13-,14-;/m0./s1.
What are the key properties of (3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 512.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).