(5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one

C22H24F6N6O3 — CID 166718378

IUPAC(5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(O)Nc1ccc(F)c(C(F)(F)F)c1)C(=O)N(C)N=C(COCC(F)F)C3
InChIInChI=1S/C22H24F6N6O3/c1-11-5-17-14(8-33(11)21(36)29-12-3-4-16(23)15(6-12)22(26,27)28)19-20(35)32(2)30-13(7-34(19)31-17)9-37-10-18(24)25/h3-4,6,11,18,21,29,36H,5,7-10H2,1-2H3/t11-,21?/m1/s1
InChIKeyWPGNNUWSYMQHJE-ZIFPNCEFSA-N
MW534.46 g/mol
LogP2.90
Rot. Bonds7

About (5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one

(5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one (PubChem CID 166718378) has the molecular formula C22H24F6N6O3 and a molecular weight of 534.46 g/mol. Its IUPAC name is (5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one.

Molecular Properties

Compound Name(5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one
PubChem CID166718378
Molecular FormulaC22H24F6N6O3
Molecular Weight534.46 g/mol
Exact Mass534.18
IUPAC Name(5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(O)Nc1ccc(F)c(C(F)(F)F)c1)C(=O)N(C)N=C(COCC(F)F)C3
InChIInChI=1S/C22H24F6N6O3/c1-11-5-17-14(8-33(11)21(36)29-12-3-4-16(23)15(6-12)22(26,27)28)19-20(35)32(2)30-13(7-34(19)31-17)9-37-10-18(24)25/h3-4,6,11,18,21,29,36H,5,7-10H2,1-2H3/t11-,21?/m1/s1
InChIKeyWPGNNUWSYMQHJE-ZIFPNCEFSA-N
XLogP2.90
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one?
The IUPAC name of (5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one (CID 166718378) is (5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one.
What is the SMILES notation for (5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one?
The canonical SMILES for (5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one is C[C@@H]1Cc2nn3c(c2CN1C(O)Nc1ccc(F)c(C(F)(F)F)c1)C(=O)N(C)N=C(COCC(F)F)C3.
What is the InChIKey of (5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one?
The InChIKey is WPGNNUWSYMQHJE-ZIFPNCEFSA-N. The full InChI is InChI=1S/C22H24F6N6O3/c1-11-5-17-14(8-33(11)21(36)29-12-3-4-16(23)15(6-12)22(26,27)28)19-20(35)32(2)30-13(7-34(19)31-17)9-37-10-18(24)25/h3-4,6,11,18,21,29,36H,5,7-10H2,1-2H3/t11-,21?/m1/s1.
What are the key properties of (5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one?
(5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one has a molecular weight of 534.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-11-(2,2-difluoroethoxymethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one is sourced from PubChem (CID 166718378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).