(3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid

C101H87Cl4F12N15O9S4 — CID 159860730

About (3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid

(3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid (PubChem CID 159860730) has the molecular formula C101H87Cl4F12N15O9S4 and a molecular weight of 2152.96 g/mol. Its IUPAC name is (3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
• PubChem CID: 159860730
• Molecular Formula: C101H87Cl4F12N15O9S4
• Molecular Weight: 2152.96 g/mol
• Exact Mass: 2149.43
• IUPAC Name: (3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
• SMILES: NC[C@@H](CC(=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2)Cc1cccc(C(F)(F)F)c1.NC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2.N[C@@H](Cc1cccc(C(F)(F)F)c1)CN1C(=O)c2ccccc2C1=O.O=C(N[C@@H](Cc1cccc(C(F)(F)F)c1)CN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2.O=C(O)c1cc2c(s1)CCCn1ncc(Cl)c1-2
• InChI: InChI=1S/C29H22ClF3N4O3S.C22H21ClF3N3OS.C21H20ClF3N4OS.C18H15F3N2O2.C11H9ClN2O2S/c30-22-14-34-37-10-4-9-23-21(25(22)37)13-24(41-23)26(38)35-18(12-16-5-3-6-17(11-16)29(31,32)33)15-36-27(39)19-7-1-2-8-20(19)28(36)40;23-17-12-28-29-6-2-5-19-16(21(17)29)10-20(31-19)18(30)9-14(11-27)7-13-3-1-4-15(8-13)22(24,25)26;22-16-11-27-29-6-2-5-17-15(19(16)29)9-18(31-17)20(30)28-14(10-26)8-12-3-1-4-13(7-12)21(23,24)25;19-18(20,21)12-5-3-4-11(8-12)9-13(22)10-23-16(24)14-6-1-2-7-15(14)17(23)25;12-7-5-13-14-3-1-2-8-6(10(7)14)4-9(17-8)11(15)16/h1-3,5-8,11,13-14,18H,4,9-10,12,15H2,(H,35,38);1,3-4,8,10,12,14H,2,5-7,9,11,27H2;1,3-4,7,9,11,14H,2,5-6,8,10,26H2,(H,28,30);1-8,13H,9-10,22H2;4-5H,1-3H2,(H,15,16)/t18-;2*14-;13-;/m0100./s1
• InChIKey: NRCLESRZFSMIIK-CZHHWXFMSA-N
• XLogP: 21.80
• TPSA: 336.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.96
LogP ≤ 5	21.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?

The IUPAC name of (3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid (CID 159860730) is (3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid.

What is the SMILES notation for (3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?

The canonical SMILES for (3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid is NC[C@@H](CC(=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2)Cc1cccc(C(F)(F)F)c1.NC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2.N[C@@H](Cc1cccc(C(F)(F)F)c1)CN1C(=O)c2ccccc2C1=O.O=C(N[C@@H](Cc1cccc(C(F)(F)F)c1)CN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2.O=C(O)c1cc2c(s1)CCCn1ncc(Cl)c1-2.

What is the InChIKey of (3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?

The InChIKey is NRCLESRZFSMIIK-CZHHWXFMSA-N. The full InChI is InChI=1S/C29H22ClF3N4O3S.C22H21ClF3N3OS.C21H20ClF3N4OS.C18H15F3N2O2.C11H9ClN2O2S/c30-22-14-34-37-10-4-9-23-21(25(22)37)13-24(41-23)26(38)35-18(12-16-5-3-6-17(11-16)29(31,32)33)15-36-27(39)19-7-1-2-8-20(19)28(36)40;23-17-12-28-29-6-2-5-19-16(21(17)29)10-20(31-19)18(30)9-14(11-27)7-13-3-1-4-15(8-13)22(24,25)26;22-16-11-27-29-6-2-5-17-15(19(16)29)9-18(31-17)20(30)28-14(10-26)8-12-3-1-4-13(7-12)21(23,24)25;19-18(20,21)12-5-3-4-11(8-12)9-13(22)10-23-16(24)14-6-1-2-7-15(14)17(23)25;12-7-5-13-14-3-1-2-8-6(10(7)14)4-9(17-8)11(15)16/h1-3,5-8,11,13-14,18H,4,9-10,12,15H2,(H,35,38);1,3-4,8,10,12,14H,2,5-7,9,11,27H2;1,3-4,7,9,11,14H,2,5-6,8,10,26H2,(H,28,30);1-8,13H,9-10,22H2;4-5H,1-3H2,(H,15,16)/t18-;2*14-;13-;/m0100./s1.

What are the key properties of (3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?

(3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid has a molecular weight of 2152.96 g/mol, XLogP of 21.80, 22 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-[3-(trifluoromethyl)phenyl]butan-1-one;N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;2-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione;3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid is sourced from PubChem (CID 159860730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).