methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

C27H30F3N5O3 — CID 58809476

About methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 58809476) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
• PubChem CID: 58809476
• Molecular Formula: C27H30F3N5O3
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.23
• IUPAC Name: methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
• SMILES: COC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12)C(C)C
• InChI: InChI=1S/C27H30F3N5O3/c1-17(2)23(26(37)38-3)33-24-20-6-4-5-7-21(20)31-22(32-24)16-34-12-14-35(15-13-34)25(36)18-8-10-19(11-9-18)27(28,29)30/h4-11,17,23H,12-16H2,1-3H3,(H,31,32,33)/t23-/m0/s1
• InChIKey: KFRSGXCSQXXQCX-QHCPKHFHSA-N
• XLogP: 4.22
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 58809476) is methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12)C(C)C.

What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

The InChIKey is KFRSGXCSQXXQCX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-17(2)23(26(37)38-3)33-24-20-6-4-5-7-21(20)31-22(32-24)16-34-12-14-35(15-13-34)25(36)18-8-10-19(11-9-18)27(28,29)30/h4-11,17,23H,12-16H2,1-3H3,(H,31,32,33)/t23-/m0/s1.

What are the key properties of methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 529.56 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 58809476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).