2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one

C130H105ClF33IN10O14S3 — CID 161001054

About 2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one

2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one (PubChem CID 161001054) has the molecular formula C130H105ClF33IN10O14S3 and a molecular weight of 2916.82 g/mol. Its IUPAC name is 2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one
• PubChem CID: 161001054
• Molecular Formula: C130H105ClF33IN10O14S3
• Molecular Weight: 2916.82 g/mol
• Exact Mass: 2914.52
• IUPAC Name: 2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one
• SMILES: C=C[C@@H](C[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F.C=C[C@@H](NCl)c1c(F)cc(F)cc1F.C=C[C@@H](Nc1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O)c1c(F)cc(F)cc1F.C=C[C@@H](Nc1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)OC)c1c(F)cc(F)cc1F.C=C[C@H](C[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F.C=C[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(Oc3ncccc3C(F)(F)F)ccc21.CC(C)(C)[S@](=O)N=Cc1c(F)cc(F)cc1F.COC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1I
• InChI: InChI=1S/C23H13F6N3O2.C23H16F6N2O3.C22H14F6N2O3.C14H9F3INO3.2C14H17F3OS.C11H12F3NOS.C9H7ClF3N/c1-2-18(20-16(25)8-12(24)9-17(20)26)32-11-31-21(33)14-10-13(5-6-19(14)32)34-22-15(23(27,28)29)4-3-7-30-22;1-3-18(20-16(25)9-12(24)10-17(20)26)31-19-7-6-13(11-14(19)22(32)33-2)34-21-15(23(27,28)29)5-4-8-30-21;1-2-17(19-15(24)8-11(23)9-16(19)25)30-18-6-5-12(10-13(18)21(31)32)33-20-14(22(26,27)28)4-3-7-29-20;1-21-13(20)9-7-8(4-5-11(9)18)22-12-10(14(15,16)17)3-2-6-19-12;2*1-5-9(8-19(18)14(2,3)4)13-11(16)6-10(15)7-12(13)17;1-11(2,3)17(16)15-6-8-9(13)4-7(12)5-10(8)14;1-2-8(14-10)9-6(12)3-5(11)4-7(9)13/h2-11,18H,1H2;3-11,18,31H,1H2,2H3;2-10,17,30H,1H2,(H,31,32);2-7H,1H3;2*5-7,9H,1,8H2,2-4H3;4-6H,1-3H3;2-4,8,14H,1H2/t2*18-;17-;;9-,19+;9-,19-;17-;8-/m111.0101/s1
• InChIKey: TVWPAWPKHRXMMX-PXFRPMFSSA-N
• XLogP: 36.76
• TPSA: 312.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2916.82
LogP ≤ 5	36.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one?

The IUPAC name of 2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one (CID 161001054) is 2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one.

What is the SMILES notation for 2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one?

The canonical SMILES for 2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one is C=C[C@@H](C[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F.C=C[C@@H](NCl)c1c(F)cc(F)cc1F.C=C[C@@H](Nc1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O)c1c(F)cc(F)cc1F.C=C[C@@H](Nc1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)OC)c1c(F)cc(F)cc1F.C=C[C@H](C[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F.C=C[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(Oc3ncccc3C(F)(F)F)ccc21.CC(C)(C)[S@](=O)N=Cc1c(F)cc(F)cc1F.COC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1I.

What is the InChIKey of 2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one?

The InChIKey is TVWPAWPKHRXMMX-PXFRPMFSSA-N. The full InChI is InChI=1S/C23H13F6N3O2.C23H16F6N2O3.C22H14F6N2O3.C14H9F3INO3.2C14H17F3OS.C11H12F3NOS.C9H7ClF3N/c1-2-18(20-16(25)8-12(24)9-17(20)26)32-11-31-21(33)14-10-13(5-6-19(14)32)34-22-15(23(27,28)29)4-3-7-30-22;1-3-18(20-16(25)9-12(24)10-17(20)26)31-19-7-6-13(11-14(19)22(32)33-2)34-21-15(23(27,28)29)5-4-8-30-21;1-2-17(19-15(24)8-11(23)9-16(19)25)30-18-6-5-12(10-13(18)21(31)32)33-20-14(22(26,27)28)4-3-7-29-20;1-21-13(20)9-7-8(4-5-11(9)18)22-12-10(14(15,16)17)3-2-6-19-12;2*1-5-9(8-19(18)14(2,3)4)13-11(16)6-10(15)7-12(13)17;1-11(2,3)17(16)15-6-8-9(13)4-7(12)5-10(8)14;1-2-8(14-10)9-6(12)3-5(11)4-7(9)13/h2-11,18H,1H2;3-11,18,31H,1H2,2H3;2-10,17,30H,1H2,(H,31,32);2-7H,1H3;2*5-7,9H,1,8H2,2-4H3;4-6H,1-3H3;2-4,8,14H,1H2/t2*18-;17-;;9-,19+;9-,19-;17-;8-/m111.0101/s1.

What are the key properties of 2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one?

2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one has a molecular weight of 2916.82 g/mol, XLogP of 36.76, 35 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine;methyl 2-iodo-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]amino]benzoic acid;6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)prop-2-enyl]quinazolin-4-one is sourced from PubChem (CID 161001054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).