N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide

C21H19F3N4O2 — CID 166761044

IUPACN-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCCc2ccccc21)c1cc(-c2ccnc(C(F)(F)F)c2)no1
InChIInChI=1S/C21H19F3N4O2/c1-13(26-20(29)28-10-4-6-14-5-2-3-7-17(14)28)18-12-16(27-30-18)15-8-9-25-19(11-15)21(22,23)24/h2-3,5,7-9,11-13H,4,6,10H2,1H3,(H,26,29)/t13-/m1/s1
InChIKeyKGBIVGRBXWYTLW-CYBMUJFWSA-N
MW416.40 g/mol
LogP4.98
Rot. Bonds3

About N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide

N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 166761044) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID166761044
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCCc2ccccc21)c1cc(-c2ccnc(C(F)(F)F)c2)no1
InChIInChI=1S/C21H19F3N4O2/c1-13(26-20(29)28-10-4-6-14-5-2-3-7-17(14)28)18-12-16(27-30-18)15-8-9-25-19(11-15)21(22,23)24/h2-3,5,7-9,11-13H,4,6,10H2,1H3,(H,26,29)/t13-/m1/s1
InChIKeyKGBIVGRBXWYTLW-CYBMUJFWSA-N
XLogP4.98
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide (CID 166761044) is N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide is C[C@@H](NC(=O)N1CCCc2ccccc21)c1cc(-c2ccnc(C(F)(F)F)c2)no1.
What is the InChIKey of N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is KGBIVGRBXWYTLW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-13(26-20(29)28-10-4-6-14-5-2-3-7-17(14)28)18-12-16(27-30-18)15-8-9-25-19(11-15)21(22,23)24/h2-3,5,7-9,11-13H,4,6,10H2,1H3,(H,26,29)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide?
N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 416.40 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 166761044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).