1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide

C27H23F6N7O — CID 23537012

About 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide

1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 23537012) has the molecular formula C27H23F6N7O and a molecular weight of 575.52 g/mol. Its IUPAC name is 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 23537012
• Molecular Formula: C27H23F6N7O
• Molecular Weight: 575.52 g/mol
• Exact Mass: 575.19
• IUPAC Name: 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
• InChI: InChI=1S/C27H23F6N7O/c28-26(29,30)19-2-1-9-35-23(19)16-3-5-18-20(12-16)38-22(14-40-10-7-15(8-11-40)24(34)41)39-25(18)37-17-4-6-21(36-13-17)27(31,32)33/h1-6,9,12-13,15H,7-8,10-11,14H2,(H2,34,41)(H,37,38,39)
• InChIKey: HRGUJZBFQSJRSS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 109.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.52
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide (CID 23537012) is 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide is NC(=O)C1CCN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.

What is the InChIKey of 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide?

The InChIKey is HRGUJZBFQSJRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N7O/c28-26(29,30)19-2-1-9-35-23(19)16-3-5-18-20(12-16)38-22(14-40-10-7-15(8-11-40)24(34)41)39-25(18)37-17-4-6-21(36-13-17)27(31,32)33/h1-6,9,12-13,15H,7-8,10-11,14H2,(H2,34,41)(H,37,38,39).

What are the key properties of 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide?

1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 575.52 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 23537012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).