N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide

C24H18F3N3O2 — CID 155213858

IUPACN-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
SMILESC[C@@H](NC(=O)c1cnc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1ccccn1
InChIInChI=1S/C24H18F3N3O2/c1-15(20-6-2-3-12-28-20)30-23(31)17-13-16-5-4-7-21(22(16)29-14-17)32-19-10-8-18(9-11-19)24(25,26)27/h2-15H,1H3,(H,30,31)/t15-/m1/s1
InChIKeyBAFKTOFTYSINTC-OAHLLOKOSA-N
MW437.42 g/mol
LogP5.93
Rot. Bonds5

About N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide

N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide (PubChem CID 155213858) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
PubChem CID155213858
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC NameN-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
SMILESC[C@@H](NC(=O)c1cnc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1ccccn1
InChIInChI=1S/C24H18F3N3O2/c1-15(20-6-2-3-12-28-20)30-23(31)17-13-16-5-4-7-21(22(16)29-14-17)32-19-10-8-18(9-11-19)24(25,26)27/h2-15H,1H3,(H,30,31)/t15-/m1/s1
InChIKeyBAFKTOFTYSINTC-OAHLLOKOSA-N
XLogP5.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The IUPAC name of N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide (CID 155213858) is N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The canonical SMILES for N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide is C[C@@H](NC(=O)c1cnc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1ccccn1.
What is the InChIKey of N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The InChIKey is BAFKTOFTYSINTC-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c1-15(20-6-2-3-12-28-20)30-23(31)17-13-16-5-4-7-21(22(16)29-14-17)32-19-10-8-18(9-11-19)24(25,26)27/h2-15H,1H3,(H,30,31)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide has a molecular weight of 437.42 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide is sourced from PubChem (CID 155213858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).