(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C85H105Cl3F6N14O4 — CID 173299293

IUPAC(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1.O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIInChI=1S/C20H24N2O2.C18H26ClN3O.C18H26ClN3.C17H16F6N2O.C12H13ClN4/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;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;1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);3-5,8,12,15,24,26H,1-2,6-7H2;3-6H,2H2,1H3,(H4,14,15,16,17)/t13-,14-,19-,20+;;;12-,15+;/m0..1./s1
InChIKeyHSOPXYHYUWFKBM-LVQYSPGVSA-N
MW1607.22 g/mol
LogP18.74
Rot. Bonds25

About (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 173299293) has the molecular formula C85H105Cl3F6N14O4 and a molecular weight of 1607.22 g/mol. Its IUPAC name is (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
PubChem CID173299293
Molecular FormulaC85H105Cl3F6N14O4
Molecular Weight1607.22 g/mol
Exact Mass1604.74
IUPAC Name(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1.O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIInChI=1S/C20H24N2O2.C18H26ClN3O.C18H26ClN3.C17H16F6N2O.C12H13ClN4/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;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;1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);3-5,8,12,15,24,26H,1-2,6-7H2;3-6H,2H2,1H3,(H4,14,15,16,17)/t13-,14-,19-,20+;;;12-,15+;/m0..1./s1
InChIKeyHSOPXYHYUWFKBM-LVQYSPGVSA-N
XLogP18.74
TPSA245.11 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001607.22
LogP ≤ 518.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol 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;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 173299293) is (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1.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;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is HSOPXYHYUWFKBM-LVQYSPGVSA-N. The full InChI is InChI=1S/C20H24N2O2.C18H26ClN3O.C18H26ClN3.C17H16F6N2O.C12H13ClN4/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;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;1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);3-5,8,12,15,24,26H,1-2,6-7H2;3-6H,2H2,1H3,(H4,14,15,16,17)/t13-,14-,19-,20+;;;12-,15+;/m0..1./s1.
What are the key properties of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 1607.22 g/mol, XLogP of 18.74, 25 rotatable bonds, 8 hydrogen bond donors, and 18 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;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 173299293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).