(1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C97H114F12N8O4 — CID 159204232

About (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 159204232) has the molecular formula C97H114F12N8O4 and a molecular weight of 1684.01 g/mol. Its IUPAC name is (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

• Compound Name: (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
• PubChem CID: 159204232
• Molecular Formula: C97H114F12N8O4
• Molecular Weight: 1684.01 g/mol
• Exact Mass: 1682.88
• IUPAC Name: (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
• SMILES: CN(Cc1cccc(C(F)(F)F)c1)[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1.CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)Cc1cccc(C(F)(F)F)c1.CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2N(C)Cc1cccc(C(F)(F)F)c1.C[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)[C@@H]2NCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H31F3N2O.C25H29F3N2O.2C23H27F3N2O/c1-25-10-11-31(16-17-6-7-17)23(13-19-8-9-21(32)14-22(19)25)24(25)30(2)15-18-4-3-5-20(12-18)26(27,28)29;1-24-9-10-30(15-16-5-6-16)22(12-18-7-8-20(31)13-21(18)24)23(24)29-14-17-3-2-4-19(11-17)25(26,27)28;2*1-22-9-10-27(2)20(12-16-7-8-18(29)13-19(16)22)21(22)28(3)14-15-5-4-6-17(11-15)23(24,25)26/h3-5,8-9,12,14,17,23-24,32H,6-7,10-11,13,15-16H2,1-2H3;2-4,7-8,11,13,16,22-23,29,31H,5-6,9-10,12,14-15H2,1H3;2*4-8,11,13,20-21,29H,9-10,12,14H2,1-3H3/t23-,24-,25+;22-,23+,24+;20-,21+,22+;20-,21-,22+/m1111/s1
• InChIKey: KPRAUDJJQBNLKN-ZUQMITFYSA-N
• XLogP: 18.94
• TPSA: 115.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.01
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The IUPAC name of (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 159204232) is (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

What is the SMILES notation for (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The canonical SMILES for (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CN(Cc1cccc(C(F)(F)F)c1)[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1.CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)Cc1cccc(C(F)(F)F)c1.CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2N(C)Cc1cccc(C(F)(F)F)c1.C[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)[C@@H]2NCc1cccc(C(F)(F)F)c1.

What is the InChIKey of (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The InChIKey is KPRAUDJJQBNLKN-ZUQMITFYSA-N. The full InChI is InChI=1S/C26H31F3N2O.C25H29F3N2O.2C23H27F3N2O/c1-25-10-11-31(16-17-6-7-17)23(13-19-8-9-21(32)14-22(19)25)24(25)30(2)15-18-4-3-5-20(12-18)26(27,28)29;1-24-9-10-30(15-16-5-6-16)22(12-18-7-8-20(31)13-21(18)24)23(24)29-14-17-3-2-4-19(11-17)25(26,27)28;2*1-22-9-10-27(2)20(12-16-7-8-18(29)13-19(16)22)21(22)28(3)14-15-5-4-6-17(11-15)23(24,25)26/h3-5,8-9,12,14,17,23-24,32H,6-7,10-11,13,15-16H2,1-2H3;2-4,7-8,11,13,16,22-23,29,31H,5-6,9-10,12,14-15H2,1H3;2*4-8,11,13,20-21,29H,9-10,12,14H2,1-3H3/t23-,24-,25+;22-,23+,24+;20-,21+,22+;20-,21-,22+/m1111/s1.

What are the key properties of (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

(1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 1684.01 g/mol, XLogP of 18.94, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 159204232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).