1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol

C29H27F6N5O — CID 151283523

About 1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol

1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol (PubChem CID 151283523) has the molecular formula C29H27F6N5O and a molecular weight of 575.56 g/mol. Its IUPAC name is 1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol
• PubChem CID: 151283523
• Molecular Formula: C29H27F6N5O
• Molecular Weight: 575.56 g/mol
• Exact Mass: 575.21
• IUPAC Name: 1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol
• SMILES: CCC(O)N1CCC(c2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
• InChI: InChI=1S/C29H27F6N5O/c1-2-24(41)40-14-11-17(12-15-40)26-38-23-16-18(25-22(29(33,34)35)4-3-13-36-25)5-10-21(23)27(39-26)37-20-8-6-19(7-9-20)28(30,31)32/h3-10,13,16-17,24,41H,2,11-12,14-15H2,1H3,(H,37,38,39)
• InChIKey: NYWYQCUQAZUHTM-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 74.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.56
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol?

The IUPAC name of 1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol (CID 151283523) is 1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol.

What is the SMILES notation for 1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol?

The canonical SMILES for 1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol is CCC(O)N1CCC(c2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.

What is the InChIKey of 1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol?

The InChIKey is NYWYQCUQAZUHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N5O/c1-2-24(41)40-14-11-17(12-15-40)26-38-23-16-18(25-22(29(33,34)35)4-3-13-36-25)5-10-21(23)27(39-26)37-20-8-6-19(7-9-20)28(30,31)32/h3-10,13,16-17,24,41H,2,11-12,14-15H2,1H3,(H,37,38,39).

What are the key properties of 1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol?

1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol has a molecular weight of 575.56 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol is sourced from PubChem (CID 151283523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).