N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine

C27H20ClF4N3O — CID 156718010

IUPACN-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine
SMILESC=C(NCCc1cc2c(c(-c3ccc(F)c(Cl)c3)n1)OCC2)c1ccc2ncc(C(F)(F)F)cc2c1
InChIInChI=1S/C27H20ClF4N3O/c1-15(16-3-5-24-19(10-16)11-20(14-34-24)27(30,31)32)33-8-6-21-12-18-7-9-36-26(18)25(35-21)17-2-4-23(29)22(28)13-17/h2-5,10-14,33H,1,6-9H2
InChIKeyIKORBXRSOZDWAQ-UHFFFAOYSA-N
MW513.92 g/mol
LogP6.85
Rot. Bonds6

About N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine

N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine (PubChem CID 156718010) has the molecular formula C27H20ClF4N3O and a molecular weight of 513.92 g/mol. Its IUPAC name is N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine.

Molecular Properties

Compound NameN-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine
PubChem CID156718010
Molecular FormulaC27H20ClF4N3O
Molecular Weight513.92 g/mol
Exact Mass513.12
IUPAC NameN-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine
SMILESC=C(NCCc1cc2c(c(-c3ccc(F)c(Cl)c3)n1)OCC2)c1ccc2ncc(C(F)(F)F)cc2c1
InChIInChI=1S/C27H20ClF4N3O/c1-15(16-3-5-24-19(10-16)11-20(14-34-24)27(30,31)32)33-8-6-21-12-18-7-9-36-26(18)25(35-21)17-2-4-23(29)22(28)13-17/h2-5,10-14,33H,1,6-9H2
InChIKeyIKORBXRSOZDWAQ-UHFFFAOYSA-N
XLogP6.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.92
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine?
The IUPAC name of N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine (CID 156718010) is N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine.
What is the SMILES notation for N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine?
The canonical SMILES for N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine is C=C(NCCc1cc2c(c(-c3ccc(F)c(Cl)c3)n1)OCC2)c1ccc2ncc(C(F)(F)F)cc2c1.
What is the InChIKey of N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine?
The InChIKey is IKORBXRSOZDWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF4N3O/c1-15(16-3-5-24-19(10-16)11-20(14-34-24)27(30,31)32)33-8-6-21-12-18-7-9-36-26(18)25(35-21)17-2-4-23(29)22(28)13-17/h2-5,10-14,33H,1,6-9H2.
What are the key properties of N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine?
N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine has a molecular weight of 513.92 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine is sourced from PubChem (CID 156718010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).