N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

C25H22F3N3O2 — CID 69427410

IUPACN-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(C(F)(F)F)nc2)c2ccccc21
InChIInChI=1S/C25H22F3N3O2/c1-16-14-22(31(17(2)32)19-8-4-3-5-9-19)20-10-6-7-11-21(20)30(16)24(33)18-12-13-23(29-15-18)25(26,27)28/h3-13,15-16,22H,14H2,1-2H3/t16-,22+/m1/s1
InChIKeyNHUAPHJRRLIQND-ZHRRBRCNSA-N
MW453.46 g/mol
LogP5.63
Rot. Bonds3

About N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (PubChem CID 69427410) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
PubChem CID69427410
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC NameN-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(C(F)(F)F)nc2)c2ccccc21
InChIInChI=1S/C25H22F3N3O2/c1-16-14-22(31(17(2)32)19-8-4-3-5-9-19)20-10-6-7-11-21(20)30(16)24(33)18-12-13-23(29-15-18)25(26,27)28/h3-13,15-16,22H,14H2,1-2H3/t16-,22+/m1/s1
InChIKeyNHUAPHJRRLIQND-ZHRRBRCNSA-N
XLogP5.63
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The IUPAC name of N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (CID 69427410) is N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.
What is the SMILES notation for N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The canonical SMILES for N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(C(F)(F)F)nc2)c2ccccc21.
What is the InChIKey of N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The InChIKey is NHUAPHJRRLIQND-ZHRRBRCNSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-16-14-22(31(17(2)32)19-8-4-3-5-9-19)20-10-6-7-11-21(20)30(16)24(33)18-12-13-23(29-15-18)25(26,27)28/h3-13,15-16,22H,14H2,1-2H3/t16-,22+/m1/s1.
What are the key properties of N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide has a molecular weight of 453.46 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 69427410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).