sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide

C98H110F21N6NaO17 — CID 158832360

About sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide

sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide (PubChem CID 158832360) has the molecular formula C98H110F21N6NaO17 and a molecular weight of 2065.93 g/mol. Its IUPAC name is sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide.

Molecular Properties

• Compound Name: sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide
• PubChem CID: 158832360
• Molecular Formula: C98H110F21N6NaO17
• Molecular Weight: 2065.93 g/mol
• Exact Mass: 2064.75
• IUPAC Name: sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide
• SMILES: C.COC(=O)c1cc([C@H]2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(cc(C(F)(F)F)cc5C(F)(F)F)C4)(C4CC4)OC3)C[C@@H]2C)ccc1F.COC(=O)c1cc([C@H]2CCN([C@@H]3CC[C@@](C(=O)O)(C4CC4)OC3)C[C@@H]2C)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4C(F)(F)F)C3)(C3CC3)OC2)CC[C@@H]1c1ccc(F)c(C(=O)O)c1.NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1O.[Na+].[OH-]
• InChI: InChI=1S/C33H35F7N2O5.C32H33F7N2O5.C23H30FNO5.C9H7F6NO.CH4.Na.H2O/c1-18-14-41(10-8-24(18)19-3-6-27(34)25(12-19)29(43)45-2)23-7-9-31(47-16-23,21-4-5-21)30(44)42-15-20-11-22(32(35,36)37)13-26(33(38,39)40)28(20)46-17-42;1-17-13-40(9-7-23(17)18-2-5-26(33)24(11-18)28(42)43)22-6-8-30(46-15-22,20-3-4-20)29(44)41-14-19-10-21(31(34,35)36)12-25(32(37,38)39)27(19)45-16-41;1-14-12-25(17-7-9-23(22(27)28,30-13-17)16-4-5-16)10-8-18(14)15-3-6-20(24)19(11-15)21(26)29-2;10-8(11,12)5-1-4(3-16)7(17)6(2-5)9(13,14)15;;;/h3,6,11-13,18,21,23-24H,4-5,7-10,14-17H2,1-2H3;2,5,10-12,17,20,22-23H,3-4,6-9,13-16H2,1H3,(H,42,43);3,6,11,14,16-18H,4-5,7-10,12-13H2,1-2H3,(H,27,28);1-2,17H,3,16H2;1H4;;1H2/q;;;;;+1;/p-1/t18-,23+,24-,31-;17-,22+,23-,30-;14-,17+,18-,23-;;;;/m000..../s1
• InChIKey: IXEYPKURYBCLGX-JCNMGHGGSA-M
• XLogP: 17.28
• TPSA: 299.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2065.93
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide?

The IUPAC name of sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide (CID 158832360) is sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide.

What is the SMILES notation for sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide?

The canonical SMILES for sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide is C.COC(=O)c1cc([C@H]2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(cc(C(F)(F)F)cc5C(F)(F)F)C4)(C4CC4)OC3)C[C@@H]2C)ccc1F.COC(=O)c1cc([C@H]2CCN([C@@H]3CC[C@@](C(=O)O)(C4CC4)OC3)C[C@@H]2C)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4C(F)(F)F)C3)(C3CC3)OC2)CC[C@@H]1c1ccc(F)c(C(=O)O)c1.NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1O.[Na+].[OH-].

What is the InChIKey of sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide?

The InChIKey is IXEYPKURYBCLGX-JCNMGHGGSA-M. The full InChI is InChI=1S/C33H35F7N2O5.C32H33F7N2O5.C23H30FNO5.C9H7F6NO.CH4.Na.H2O/c1-18-14-41(10-8-24(18)19-3-6-27(34)25(12-19)29(43)45-2)23-7-9-31(47-16-23,21-4-5-21)30(44)42-15-20-11-22(32(35,36)37)13-26(33(38,39)40)28(20)46-17-42;1-17-13-40(9-7-23(17)18-2-5-26(33)24(11-18)28(42)43)22-6-8-30(46-15-22,20-3-4-20)29(44)41-14-19-10-21(31(34,35)36)12-25(32(37,38)39)27(19)45-16-41;1-14-12-25(17-7-9-23(22(27)28,30-13-17)16-4-5-16)10-8-18(14)15-3-6-20(24)19(11-15)21(26)29-2;10-8(11,12)5-1-4(3-16)7(17)6(2-5)9(13,14)15;;;/h3,6,11-13,18,21,23-24H,4-5,7-10,14-17H2,1-2H3;2,5,10-12,17,20,22-23H,3-4,6-9,13-16H2,1H3,(H,42,43);3,6,11,14,16-18H,4-5,7-10,12-13H2,1-2H3,(H,27,28);1-2,17H,3,16H2;1H4;;1H2/q;;;;;+1;/p-1/t18-,23+,24-,31-;17-,22+,23-,30-;14-,17+,18-,23-;;;;/m000..../s1.

What are the key properties of sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide?

sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide has a molecular weight of 2065.93 g/mol, XLogP of 17.28, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3R,4S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperidin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoate;hydroxide is sourced from PubChem (CID 158832360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).