2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine

C65H57ClF6N8O8 — CID 157191632

IUPAC2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine
SMILESC.COc1ccc2cc(C=O)c(Cl)nc2c1.COc1ccc2cc(C=O)c(Oc3cccnc3)nc2c1.COc1ccc2cc(CNCc3ccc(C(F)(F)F)cc3)c(Oc3cccnc3)nc2c1.NCc1ccc(C(F)(F)F)cc1.Oc1cccnc1
InChIInChI=1S/C24H20F3N3O2.C16H12N2O3.C11H8ClNO2.C8H8F3N.C5H5NO.CH4/c1-31-20-9-6-17-11-18(14-29-13-16-4-7-19(8-5-16)24(25,26)27)23(30-22(17)12-20)32-21-3-2-10-28-15-21;1-20-13-5-4-11-7-12(10-19)16(18-15(11)8-13)21-14-3-2-6-17-9-14;1-15-9-3-2-7-4-8(6-14)11(12)13-10(7)5-9;9-8(10,11)7-3-1-6(5-12)2-4-7;7-5-2-1-3-6-4-5;/h2-12,15,29H,13-14H2,1H3;2-10H,1H3;2-6H,1H3;1-4H,5,12H2;1-4,7H;1H4
InChIKeyAPTNFBXJPWCDGL-UHFFFAOYSA-N
MW1227.66 g/mol
LogP15.28
Rot. Bonds14

About 2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine

2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 157191632) has the molecular formula C65H57ClF6N8O8 and a molecular weight of 1227.66 g/mol. Its IUPAC name is 2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine
PubChem CID157191632
Molecular FormulaC65H57ClF6N8O8
Molecular Weight1227.66 g/mol
Exact Mass1226.39
IUPAC Name2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine
SMILESC.COc1ccc2cc(C=O)c(Cl)nc2c1.COc1ccc2cc(C=O)c(Oc3cccnc3)nc2c1.COc1ccc2cc(CNCc3ccc(C(F)(F)F)cc3)c(Oc3cccnc3)nc2c1.NCc1ccc(C(F)(F)F)cc1.Oc1cccnc1
InChIInChI=1S/C24H20F3N3O2.C16H12N2O3.C11H8ClNO2.C8H8F3N.C5H5NO.CH4/c1-31-20-9-6-17-11-18(14-29-13-16-4-7-19(8-5-16)24(25,26)27)23(30-22(17)12-20)32-21-3-2-10-28-15-21;1-20-13-5-4-11-7-12(10-19)16(18-15(11)8-13)21-14-3-2-6-17-9-14;1-15-9-3-2-7-4-8(6-14)11(12)13-10(7)5-9;9-8(10,11)7-3-1-6(5-12)2-4-7;7-5-2-1-3-6-4-5;/h2-12,15,29H,13-14H2,1H3;2-10H,1H3;2-6H,1H3;1-4H,5,12H2;1-4,7H;1H4
InChIKeyAPTNFBXJPWCDGL-UHFFFAOYSA-N
XLogP15.28
TPSA215.91 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.66
LogP ≤ 515.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine (CID 157191632) is 2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine is C.COc1ccc2cc(C=O)c(Cl)nc2c1.COc1ccc2cc(C=O)c(Oc3cccnc3)nc2c1.COc1ccc2cc(CNCc3ccc(C(F)(F)F)cc3)c(Oc3cccnc3)nc2c1.NCc1ccc(C(F)(F)F)cc1.Oc1cccnc1.
What is the InChIKey of 2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is APTNFBXJPWCDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2.C16H12N2O3.C11H8ClNO2.C8H8F3N.C5H5NO.CH4/c1-31-20-9-6-17-11-18(14-29-13-16-4-7-19(8-5-16)24(25,26)27)23(30-22(17)12-20)32-21-3-2-10-28-15-21;1-20-13-5-4-11-7-12(10-19)16(18-15(11)8-13)21-14-3-2-6-17-9-14;1-15-9-3-2-7-4-8(6-14)11(12)13-10(7)5-9;9-8(10,11)7-3-1-6(5-12)2-4-7;7-5-2-1-3-6-4-5;/h2-12,15,29H,13-14H2,1H3;2-10H,1H3;2-6H,1H3;1-4H,5,12H2;1-4,7H;1H4.
What are the key properties of 2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine?
2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 1227.66 g/mol, XLogP of 15.28, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methoxyquinoline-3-carbaldehyde;methane;7-methoxy-2-pyridin-3-yloxyquinoline-3-carbaldehyde;N-[(7-methoxy-2-pyridin-3-yloxyquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine;pyridin-3-ol;[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 157191632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).