2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate

C96H112F12N6O16 — CID 158027798

About 2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate

2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate (PubChem CID 158027798) has the molecular formula C96H112F12N6O16 and a molecular weight of 1833.95 g/mol. Its IUPAC name is 2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate.

Molecular Properties

• Compound Name: 2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate
• PubChem CID: 158027798
• Molecular Formula: C96H112F12N6O16
• Molecular Weight: 1833.95 g/mol
• Exact Mass: 1832.79
• IUPAC Name: 2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate
• SMILES: CCOC(=O)c1cccc([C@H]2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)C[C@@H]2C)c1.CCOC(=O)c1cccc([C@H]2CCN([C@@H]3CC[C@@](C(=O)O)(C4CC4)OC3)C[C@@H]2C)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.NCc1cc(C(F)(F)F)cc(F)c1O
• InChI: InChI=1S/C33H38F4N2O5.C31H34F4N2O5.C24H33NO5.C8H7F4NO/c1-3-42-30(40)22-6-4-5-21(13-22)27-10-12-38(16-20(27)2)26-9-11-32(44-18-26,24-7-8-24)31(41)39-17-23-14-25(33(35,36)37)15-28(34)29(23)43-19-39;1-18-14-36(10-8-25(18)19-3-2-4-20(11-19)28(38)39)24-7-9-30(42-16-24,22-5-6-22)29(40)37-15-21-12-23(31(33,34)35)13-26(32)27(21)41-17-37;1-3-29-22(26)18-6-4-5-17(13-18)21-10-12-25(14-16(21)2)20-9-11-24(23(27)28,30-15-20)19-7-8-19;9-6-2-5(8(10,11)12)1-4(3-13)7(6)14/h4-6,13-15,20,24,26-27H,3,7-12,16-19H2,1-2H3;2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,38,39);4-6,13,16,19-21H,3,7-12,14-15H2,1-2H3,(H,27,28);1-2,14H,3,13H2/t20-,26+,27-,32-;18-,24+,25-,30-;16-,20+,21-,24-;/m000./s1
• InChIKey: FGUPICJNGPYLIA-GUPTYDNFSA-N
• XLogP: 17.54
• TPSA: 269.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1833.95
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate?

The IUPAC name of 2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate (CID 158027798) is 2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate.

What is the SMILES notation for 2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate?

The canonical SMILES for 2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate is CCOC(=O)c1cccc([C@H]2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)C[C@@H]2C)c1.CCOC(=O)c1cccc([C@H]2CCN([C@@H]3CC[C@@](C(=O)O)(C4CC4)OC3)C[C@@H]2C)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.NCc1cc(C(F)(F)F)cc(F)c1O.

What is the InChIKey of 2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate?

The InChIKey is FGUPICJNGPYLIA-GUPTYDNFSA-N. The full InChI is InChI=1S/C33H38F4N2O5.C31H34F4N2O5.C24H33NO5.C8H7F4NO/c1-3-42-30(40)22-6-4-5-21(13-22)27-10-12-38(16-20(27)2)26-9-11-32(44-18-26,24-7-8-24)31(41)39-17-23-14-25(33(35,36)37)15-28(34)29(23)43-19-39;1-18-14-36(10-8-25(18)19-3-2-4-20(11-19)28(38)39)24-7-9-30(42-16-24,22-5-6-22)29(40)37-15-21-12-23(31(33,34)35)13-26(32)27(21)41-17-37;1-3-29-22(26)18-6-4-5-17(13-18)21-10-12-25(14-16(21)2)20-9-11-24(23(27)28,30-15-20)19-7-8-19;9-6-2-5(8(10,11)12)1-4(3-13)7(6)14/h4-6,13-15,20,24,26-27H,3,7-12,16-19H2,1-2H3;2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,38,39);4-6,13,16,19-21H,3,7-12,14-15H2,1-2H3,(H,27,28);1-2,14H,3,13H2/t20-,26+,27-,32-;18-,24+,25-,30-;16-,20+,21-,24-;/m000./s1.

What are the key properties of 2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate?

2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate has a molecular weight of 1833.95 g/mol, XLogP of 17.54, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-6-fluoro-4-(trifluoromethyl)phenol;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(3-ethoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;ethyl 3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate is sourced from PubChem (CID 158027798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).