2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol

C26H24ClFN2O — CID 126532592

IUPAC2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(C(C)(C)O)cc3)cc12)c1ccccc1F
InChIInChI=1S/C26H24ClFN2O/c1-16(20-6-4-5-7-23(20)28)30-25-21-14-18(10-13-24(21)29-15-22(25)27)17-8-11-19(12-9-17)26(2,3)31/h4-16,31H,1-3H3,(H,29,30)/t16-/m1/s1
InChIKeyNEYKKBDJHMGACL-MRXNPFEDSA-N
MW434.94 g/mol
LogP7.09
Rot. Bonds5

About 2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol

2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol (PubChem CID 126532592) has the molecular formula C26H24ClFN2O and a molecular weight of 434.94 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol
PubChem CID126532592
Molecular FormulaC26H24ClFN2O
Molecular Weight434.94 g/mol
Exact Mass434.16
IUPAC Name2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(C(C)(C)O)cc3)cc12)c1ccccc1F
InChIInChI=1S/C26H24ClFN2O/c1-16(20-6-4-5-7-23(20)28)30-25-21-14-18(10-13-24(21)29-15-22(25)27)17-8-11-19(12-9-17)26(2,3)31/h4-16,31H,1-3H3,(H,29,30)/t16-/m1/s1
InChIKeyNEYKKBDJHMGACL-MRXNPFEDSA-N
XLogP7.09
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.94
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol (CID 126532592) is 2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol is C[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(C(C)(C)O)cc3)cc12)c1ccccc1F.
What is the InChIKey of 2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol?
The InChIKey is NEYKKBDJHMGACL-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24ClFN2O/c1-16(20-6-4-5-7-23(20)28)30-25-21-14-18(10-13-24(21)29-15-22(25)27)17-8-11-19(12-9-17)26(2,3)31/h4-16,31H,1-3H3,(H,29,30)/t16-/m1/s1.
What are the key properties of 2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol?
2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol has a molecular weight of 434.94 g/mol, XLogP of 7.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]phenyl]propan-2-ol is sourced from PubChem (CID 126532592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).