(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid

C36H44F6N2O9 — CID 87793225

IUPAC(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid
SMILESC[C@@H]1CCC2[C@@H](C)[C@H](C(=O)OCCC(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1C23OO4.O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIInChI=1S/C19H28O8.C17H16F6N2O/c1-10-4-5-13-11(2)15(16(22)23-9-7-14(20)21)24-17-19(13)12(10)6-8-18(3,25-17)26-27-19;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/h10-13,15,17H,4-9H2,1-3H3,(H,20,21);3-5,8,12,15,24,26H,1-2,6-7H2/t10-,11-,12+,13?,15-,17-,18+,19?;12-,15+/m11/s1
InChIKeyAHEHPWDVBNOSCH-WFDMHLHXSA-N
MW762.74 g/mol
LogP6.70
Rot. Bonds6

About (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid

(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid (PubChem CID 87793225) has the molecular formula C36H44F6N2O9 and a molecular weight of 762.74 g/mol. Its IUPAC name is (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid.

Molecular Properties

Compound Name(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid
PubChem CID87793225
Molecular FormulaC36H44F6N2O9
Molecular Weight762.74 g/mol
Exact Mass762.30
IUPAC Name(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid
SMILESC[C@@H]1CCC2[C@@H](C)[C@H](C(=O)OCCC(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1C23OO4.O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIInChI=1S/C19H28O8.C17H16F6N2O/c1-10-4-5-13-11(2)15(16(22)23-9-7-14(20)21)24-17-19(13)12(10)6-8-18(3,25-17)26-27-19;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/h10-13,15,17H,4-9H2,1-3H3,(H,20,21);3-5,8,12,15,24,26H,1-2,6-7H2/t10-,11-,12+,13?,15-,17-,18+,19?;12-,15+/m11/s1
InChIKeyAHEHPWDVBNOSCH-WFDMHLHXSA-N
XLogP6.70
TPSA145.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.74
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid?
The IUPAC name of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid (CID 87793225) is (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid.
What is the SMILES notation for (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid?
The canonical SMILES for (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid is C[C@@H]1CCC2[C@@H](C)[C@H](C(=O)OCCC(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1C23OO4.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;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid?
The InChIKey is AHEHPWDVBNOSCH-WFDMHLHXSA-N. The full InChI is InChI=1S/C19H28O8.C17H16F6N2O/c1-10-4-5-13-11(2)15(16(22)23-9-7-14(20)21)24-17-19(13)12(10)6-8-18(3,25-17)26-27-19;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/h10-13,15,17H,4-9H2,1-3H3,(H,20,21);3-5,8,12,15,24,26H,1-2,6-7H2/t10-,11-,12+,13?,15-,17-,18+,19?;12-,15+/m11/s1.
What are the key properties of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid?
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid has a molecular weight of 762.74 g/mol, XLogP of 6.70, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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;3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carbonyl]oxypropanoic acid is sourced from PubChem (CID 87793225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).