(6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C89H85F15N18O16S2 — CID 157123901

IUPAC(6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)(C)NC(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21.CC(C)S(=O)(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21.CCC(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21.COC(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21.O=C1[C@H]2[C@H]3CC(CN3C(=S)Nc3cccnc3)N2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N5O2S.C19H21F3N4O3.C17H18F3N3O4S.C17H16F3N3O3.C16H14F3N3O4/c21-20(22,23)11-3-1-5-13(7-11)28-17(29)16-15-8-14(27(16)19(28)30)10-26(15)18(31)25-12-4-2-6-24-9-12;1-18(2,3)23-16(28)24-9-12-8-13(24)14-15(27)26(17(29)25(12)14)11-6-4-5-10(7-11)19(20,21)22;1-9(2)28(26,27)21-8-12-7-13(21)14-15(24)23(16(25)22(12)14)11-5-3-4-10(6-11)17(18,19)20;1-2-13(24)21-8-11-7-12(21)14-15(25)23(16(26)22(11)14)10-5-3-4-9(6-10)17(18,19)20;1-26-15(25)20-7-10-6-11(20)12-13(23)22(14(24)21(10)12)9-4-2-3-8(5-9)16(17,18)19/h1-7,9,14-16H,8,10H2,(H,25,31);4-7,12-14H,8-9H2,1-3H3,(H,23,28);3-6,9,12-14H,7-8H2,1-2H3;3-6,11-12,14H,2,7-8H2,1H3;2-5,10-12H,6-7H2,1H3/t14?,15-,16-;2*12?,13-,14-;11?,12-,14-;10?,11-,12-/m11111/s1
InChIKeyAIHHZDJMNRUOPK-ADQICVNESA-N
MW2011.87 g/mol
LogP12.24
Rot. Bonds9

About (6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

(6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 157123901) has the molecular formula C89H85F15N18O16S2 and a molecular weight of 2011.87 g/mol. Its IUPAC name is (6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID157123901
Molecular FormulaC89H85F15N18O16S2
Molecular Weight2011.87 g/mol
Exact Mass2010.56
IUPAC Name(6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)(C)NC(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21.CC(C)S(=O)(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21.CCC(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21.COC(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21.O=C1[C@H]2[C@H]3CC(CN3C(=S)Nc3cccnc3)N2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N5O2S.C19H21F3N4O3.C17H18F3N3O4S.C17H16F3N3O3.C16H14F3N3O4/c21-20(22,23)11-3-1-5-13(7-11)28-17(29)16-15-8-14(27(16)19(28)30)10-26(15)18(31)25-12-4-2-6-24-9-12;1-18(2,3)23-16(28)24-9-12-8-13(24)14-15(27)26(17(29)25(12)14)11-6-4-5-10(7-11)19(20,21)22;1-9(2)28(26,27)21-8-12-7-13(21)14-15(24)23(16(25)22(12)14)11-5-3-4-10(6-11)17(18,19)20;1-2-13(24)21-8-11-7-12(21)14-15(25)23(16(26)22(11)14)10-5-3-4-9(6-10)17(18,19)20;1-26-15(25)20-7-10-6-11(20)12-13(23)22(14(24)21(10)12)9-4-2-3-8(5-9)16(17,18)19/h1-7,9,14-16H,8,10H2,(H,25,31);4-7,12-14H,8-9H2,1-3H3,(H,23,28);3-6,9,12-14H,7-8H2,1-2H3;3-6,11-12,14H,2,7-8H2,1H3;2-5,10-12H,6-7H2,1H3/t14?,15-,16-;2*12?,13-,14-;11?,12-,14-;10?,11-,12-/m11111/s1
InChIKeyAIHHZDJMNRUOPK-ADQICVNESA-N
XLogP12.24
TPSA350.83 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002011.87
LogP ≤ 512.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 157123901) is (6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is CC(C)(C)NC(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21.CC(C)S(=O)(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21.CCC(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21.COC(=O)N1CC2C[C@@H]1[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N21.O=C1[C@H]2[C@H]3CC(CN3C(=S)Nc3cccnc3)N2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is AIHHZDJMNRUOPK-ADQICVNESA-N. The full InChI is InChI=1S/C20H16F3N5O2S.C19H21F3N4O3.C17H18F3N3O4S.C17H16F3N3O3.C16H14F3N3O4/c21-20(22,23)11-3-1-5-13(7-11)28-17(29)16-15-8-14(27(16)19(28)30)10-26(15)18(31)25-12-4-2-6-24-9-12;1-18(2,3)23-16(28)24-9-12-8-13(24)14-15(27)26(17(29)25(12)14)11-6-4-5-10(7-11)19(20,21)22;1-9(2)28(26,27)21-8-12-7-13(21)14-15(24)23(16(25)22(12)14)11-5-3-4-10(6-11)17(18,19)20;1-2-13(24)21-8-11-7-12(21)14-15(25)23(16(26)22(11)14)10-5-3-4-9(6-10)17(18,19)20;1-26-15(25)20-7-10-6-11(20)12-13(23)22(14(24)21(10)12)9-4-2-3-8(5-9)16(17,18)19/h1-7,9,14-16H,8,10H2,(H,25,31);4-7,12-14H,8-9H2,1-3H3,(H,23,28);3-6,9,12-14H,7-8H2,1-2H3;3-6,11-12,14H,2,7-8H2,1H3;2-5,10-12H,6-7H2,1H3/t14?,15-,16-;2*12?,13-,14-;11?,12-,14-;10?,11-,12-/m11111/s1.
What are the key properties of (6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
(6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 2011.87 g/mol, XLogP of 12.24, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-N-tert-butyl-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide;(6R,7R)-3,5-dioxo-N-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide;methyl (6R,7R)-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate;(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione;(6R,7R)-8-propan-2-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 157123901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).