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

C95H107F21N9NaO17 — CID 165016092

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

sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;hydroxide (PubChem CID 165016092) has the molecular formula C95H107F21N9NaO17 and a molecular weight of 2068.89 g/mol. Its IUPAC name is sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;hydroxide.

Molecular Properties

• Compound Name: sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;hydroxide
• PubChem CID: 165016092
• Molecular Formula: C95H107F21N9NaO17
• Molecular Weight: 2068.89 g/mol
• Exact Mass: 2067.73
• IUPAC Name: sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;hydroxide
• SMILES: C.COC(=O)c1cc(N2CCN([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(N2CCN([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)CCN1c1ccc(F)c(C(=O)O)c1.NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1O.[Na+].[OH-]
• InChI: InChI=1S/C32H34F7N3O5.C31H32F7N3O5.C22H29FN2O5.C9H7F6NO.CH4.Na.H2O/c1-18-14-40(9-10-42(18)22-5-6-26(33)24(13-22)28(43)45-2)23-7-8-30(47-16-23,20-3-4-20)29(44)41-15-19-11-21(31(34,35)36)12-25(32(37,38)39)27(19)46-17-41;1-17-13-39(8-9-41(17)21-4-5-25(32)23(12-21)27(42)43)22-6-7-29(46-15-22,19-2-3-19)28(44)40-14-18-10-20(30(33,34)35)11-24(31(36,37)38)26(18)45-16-40;1-14-12-24(17-7-8-22(21(27)28,30-13-17)15-3-4-15)9-10-25(14)16-5-6-19(23)18(11-16)20(26)29-2;10-8(11,12)5-1-4(3-16)7(17)6(2-5)9(13,14)15;;;/h5-6,11-13,18,20,23H,3-4,7-10,14-17H2,1-2H3;4-5,10-12,17,19,22H,2-3,6-9,13-16H2,1H3,(H,42,43);5-6,11,14-15,17H,3-4,7-10,12-13H2,1-2H3,(H,27,28);1-2,17H,3,16H2;1H4;;1H2/q;;;;;+1;/p-1/t18-,23+,30-;17-,22+,29-;14-,17+,22-;;;;/m000..../s1
• InChIKey: KLDKNNAPSIUTFF-HLNYRVKOSA-M
• XLogP: 14.53
• TPSA: 309.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2068.89
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;hydroxide (CID 165016092) is sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;hydroxide.

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

The canonical SMILES for sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;hydroxide is C.COC(=O)c1cc(N2CCN([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(N2CCN([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)CCN1c1ccc(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-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;hydroxide?

The InChIKey is KLDKNNAPSIUTFF-HLNYRVKOSA-M. The full InChI is InChI=1S/C32H34F7N3O5.C31H32F7N3O5.C22H29FN2O5.C9H7F6NO.CH4.Na.H2O/c1-18-14-40(9-10-42(18)22-5-6-26(33)24(13-22)28(43)45-2)23-7-8-30(47-16-23,20-3-4-20)29(44)41-15-19-11-21(31(34,35)36)12-25(32(37,38)39)27(19)46-17-41;1-17-13-39(8-9-41(17)21-4-5-25(32)23(12-21)27(42)43)22-6-7-29(46-15-22,19-2-3-19)28(44)40-14-18-10-20(30(33,34)35)11-24(31(36,37)38)26(18)45-16-40;1-14-12-24(17-7-8-22(21(27)28,30-13-17)15-3-4-15)9-10-25(14)16-5-6-19(23)18(11-16)20(26)29-2;10-8(11,12)5-1-4(3-16)7(17)6(2-5)9(13,14)15;;;/h5-6,11-13,18,20,23H,3-4,7-10,14-17H2,1-2H3;4-5,10-12,17,19,22H,2-3,6-9,13-16H2,1H3,(H,42,43);5-6,11,14-15,17H,3-4,7-10,12-13H2,1-2H3,(H,27,28);1-2,17H,3,16H2;1H4;;1H2/q;;;;;+1;/p-1/t18-,23+,30-;17-,22+,29-;14-,17+,22-;;;;/m000..../s1.

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

sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;hydroxide has a molecular weight of 2068.89 g/mol, XLogP of 14.53, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-(aminomethyl)-4,6-bis(trifluoromethyl)phenol;5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methane;methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;hydroxide is sourced from PubChem (CID 165016092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).