2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

C26H27F6N5O2 — CID 178098141

About 2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178098141) has the molecular formula C26H27F6N5O2 and a molecular weight of 555.52 g/mol. Its IUPAC name is 2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
• PubChem CID: 178098141
• Molecular Formula: C26H27F6N5O2
• Molecular Weight: 555.52 g/mol
• Exact Mass: 555.21
• IUPAC Name: 2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
• SMILES: CC[C@H](Nc1ccc(C(=O)N2C[C@@H](C(F)(F)F)NC[C@@H]2C)cc1)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F
• InChI: InChI=1S/C26H27F6N5O2/c1-4-20(17-9-18-21(10-19(17)25(27,28)29)34-14(3)35-23(18)38)36-16-7-5-15(6-8-16)24(39)37-12-22(26(30,31)32)33-11-13(37)2/h5-10,13,20,22,33,36H,4,11-12H2,1-3H3,(H,34,35,38)/t13-,20-,22-/m0/s1
• InChIKey: XTCWKVYRBVCFON-JYYJXNPCSA-N
• XLogP: 5.18
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?

The IUPAC name of 2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178098141) is 2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

What is the SMILES notation for 2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?

The canonical SMILES for 2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is CC[C@H](Nc1ccc(C(=O)N2C[C@@H](C(F)(F)F)NC[C@@H]2C)cc1)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F.

What is the InChIKey of 2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?

The InChIKey is XTCWKVYRBVCFON-JYYJXNPCSA-N. The full InChI is InChI=1S/C26H27F6N5O2/c1-4-20(17-9-18-21(10-19(17)25(27,28)29)34-14(3)35-23(18)38)36-16-7-5-15(6-8-16)24(39)37-12-22(26(30,31)32)33-11-13(37)2/h5-10,13,20,22,33,36H,4,11-12H2,1-3H3,(H,34,35,38)/t13-,20-,22-/m0/s1.

What are the key properties of 2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?

2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 555.52 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178098141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).