1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C30H33F3N4O — CID 67208038

About 1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 67208038) has the molecular formula C30H33F3N4O and a molecular weight of 522.62 g/mol. Its IUPAC name is 1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 67208038
• Molecular Formula: C30H33F3N4O
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.26
• IUPAC Name: 1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2C(Nc2ccc(C(F)(F)F)cn2)CC1C
• InChI: InChI=1S/C30H33F3N4O/c1-20-16-27(35-29-13-11-25(18-34-29)30(31,32)33)26-17-24(10-12-28(26)37(20)21(2)38)23-8-6-22(7-9-23)19-36-14-4-3-5-15-36/h6-13,17-18,20,27H,3-5,14-16,19H2,1-2H3,(H,34,35)
• InChIKey: RQVBBDVNUPTWLK-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The IUPAC name of 1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 67208038) is 1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

What is the SMILES notation for 1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The canonical SMILES for 1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2C(Nc2ccc(C(F)(F)F)cn2)CC1C.

What is the InChIKey of 1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The InChIKey is RQVBBDVNUPTWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O/c1-20-16-27(35-29-13-11-25(18-34-29)30(31,32)33)26-17-24(10-12-28(26)37(20)21(2)38)23-8-6-22(7-9-23)19-36-14-4-3-5-15-36/h6-13,17-18,20,27H,3-5,14-16,19H2,1-2H3,(H,34,35).

What are the key properties of 1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 522.62 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 67208038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).