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

C26H24F3N3O2 — CID 21093124

IUPACN-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(C(F)(F)F)nc2)c2ccccc21
InChIInChI=1S/C26H24F3N3O2/c1-3-24(33)32(19-9-5-4-6-10-19)22-15-17(2)31(21-12-8-7-11-20(21)22)25(34)18-13-14-23(30-16-18)26(27,28)29/h4-14,16-17,22H,3,15H2,1-2H3/t17-,22+/m1/s1
InChIKeyVBXXJWUEVHNMCV-VGSWGCGISA-N
MW467.49 g/mol
LogP6.02
Rot. Bonds4

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

N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide (PubChem CID 21093124) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 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-phenylpropanamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
PubChem CID21093124
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC NameN-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(C(F)(F)F)nc2)c2ccccc21
InChIInChI=1S/C26H24F3N3O2/c1-3-24(33)32(19-9-5-4-6-10-19)22-15-17(2)31(21-12-8-7-11-20(21)22)25(34)18-13-14-23(30-16-18)26(27,28)29/h4-14,16-17,22H,3,15H2,1-2H3/t17-,22+/m1/s1
InChIKeyVBXXJWUEVHNMCV-VGSWGCGISA-N
XLogP6.02
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.02
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-phenylpropanamide?
The IUPAC name of N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide (CID 21093124) is N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide.
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-phenylpropanamide?
The canonical SMILES for N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide is CCC(=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-phenylpropanamide?
The InChIKey is VBXXJWUEVHNMCV-VGSWGCGISA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-3-24(33)32(19-9-5-4-6-10-19)22-15-17(2)31(21-12-8-7-11-20(21)22)25(34)18-13-14-23(30-16-18)26(27,28)29/h4-14,16-17,22H,3,15H2,1-2H3/t17-,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-phenylpropanamide?
N-[(2R,4S)-2-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide has a molecular weight of 467.49 g/mol, XLogP of 6.02, 4 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-phenylpropanamide is sourced from PubChem (CID 21093124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).