(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine

C53H71F6N3O10 — CID 86574863

About (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine

(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine (PubChem CID 86574863) has the molecular formula C53H71F6N3O10 and a molecular weight of 1024.15 g/mol. Its IUPAC name is (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine.

Molecular Properties

• Compound Name: (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine
• PubChem CID: 86574863
• Molecular Formula: C53H71F6N3O10
• Molecular Weight: 1024.15 g/mol
• Exact Mass: 1023.50
• IUPAC Name: (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine
• SMILES: C[C@H]1[C@@H](/C(C[C@H]2O[C@@H]3OC4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)=N\OCC2CC2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
• InChI: InChI=1S/C36H55NO9.C17H16F6N2O/c1-19-7-11-26-21(3)29(39-31-35(26)24(19)13-15-33(5,41-31)43-45-35)17-28(37-38-18-23-9-10-23)30-22(4)27-12-8-20(2)25-14-16-34(6)42-32(40-30)36(25,27)46-44-34;18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h19-27,29-32H,7-18H2,1-6H3;3-5,8,12,15,24,26H,1-2,6-7H2/b37-28-;/t19-,20-,21-,22-,24+,25+,26+,27+,29-,30+,31-,32-,33?,34?,35-,36-;12-,15+/m11/s1
• InChIKey: PTMABWYQKAIMKP-BCLKDWQZSA-N
• XLogP: 11.11
• TPSA: 140.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.15
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine?

The IUPAC name of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine (CID 86574863) is (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine.

What is the SMILES notation for (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine?

The canonical SMILES for (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine is C[C@H]1[C@@H](/C(C[C@H]2O[C@@H]3OC4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)=N\OCC2CC2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1.

What is the InChIKey of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine?

The InChIKey is PTMABWYQKAIMKP-BCLKDWQZSA-N. The full InChI is InChI=1S/C36H55NO9.C17H16F6N2O/c1-19-7-11-26-21(3)29(39-31-35(26)24(19)13-15-33(5,41-31)43-45-35)17-28(37-38-18-23-9-10-23)30-22(4)27-12-8-20(2)25-14-16-34(6)42-32(40-30)36(25,27)46-44-34;18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h19-27,29-32H,7-18H2,1-6H3;3-5,8,12,15,24,26H,1-2,6-7H2/b37-28-;/t19-,20-,21-,22-,24+,25+,26+,27+,29-,30+,31-,32-,33?,34?,35-,36-;12-,15+/m11/s1.

What are the key properties of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine?

(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine has a molecular weight of 1024.15 g/mol, XLogP of 11.11, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;(Z)-N-(cyclopropylmethoxy)-1,2-bis[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimine is sourced from PubChem (CID 86574863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).