1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C30H34FN3O — CID 52932795

IUPAC1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@@H](Nc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C30H34FN3O/c1-21-18-29(32-27-13-11-26(31)12-14-27)28-19-25(10-15-30(28)34(21)22(2)35)24-8-6-23(7-9-24)20-33-16-4-3-5-17-33/h6-15,19,21,29,32H,3-5,16-18,20H2,1-2H3/t21-,29+/m1/s1
InChIKeyYCUZVRUVLNOHOU-PBBNMVCDSA-N
MW471.62 g/mol
LogP6.78
Rot. Bonds5

About 1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 52932795) has the molecular formula C30H34FN3O and a molecular weight of 471.62 g/mol. Its IUPAC name is 1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID52932795
Molecular FormulaC30H34FN3O
Molecular Weight471.62 g/mol
Exact Mass471.27
IUPAC Name1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@@H](Nc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C30H34FN3O/c1-21-18-29(32-27-13-11-26(31)12-14-27)28-19-25(10-15-30(28)34(21)22(2)35)24-8-6-23(7-9-24)20-33-16-4-3-5-17-33/h6-15,19,21,29,32H,3-5,16-18,20H2,1-2H3/t21-,29+/m1/s1
InChIKeyYCUZVRUVLNOHOU-PBBNMVCDSA-N
XLogP6.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 52932795) is 1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@@H](Nc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of 1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is YCUZVRUVLNOHOU-PBBNMVCDSA-N. The full InChI is InChI=1S/C30H34FN3O/c1-21-18-29(32-27-13-11-26(31)12-14-27)28-19-25(10-15-30(28)34(21)22(2)35)24-8-6-23(7-9-24)20-33-16-4-3-5-17-33/h6-15,19,21,29,32H,3-5,16-18,20H2,1-2H3/t21-,29+/m1/s1.
What are the key properties of 1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 471.62 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 52932795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).