(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

C36H45ClF3N7O3 — CID 11672112

About (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 11672112) has the molecular formula C36H45ClF3N7O3 and a molecular weight of 716.25 g/mol. Its IUPAC name is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 11672112
• Molecular Formula: C36H45ClF3N7O3
• Molecular Weight: 716.25 g/mol
• Exact Mass: 715.32
• IUPAC Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: CN1CC2CC1CN2C1CCN(C(=O)[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)Cc2cc(Cl)c(N)c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C36H45ClF3N7O3/c1-43-20-28-18-27(43)21-46(28)25-8-12-45(13-9-25)34(49)24(14-22-15-29(36(38,39)40)33(41)30(37)16-22)17-32(48)44-10-6-26(7-11-44)47-19-23-4-2-3-5-31(23)42-35(47)50/h2-5,15-16,24-28H,6-14,17-21,41H2,1H3,(H,42,50)/t24-,27?,28?/m0/s1
• InChIKey: RJZRQFJLBLUUCQ-DPOXTQSCSA-N
• XLogP: 4.91
• TPSA: 105.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.25
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The IUPAC name of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 11672112) is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is CN1CC2CC1CN2C1CCN(C(=O)[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)Cc2cc(Cl)c(N)c(C(F)(F)F)c2)CC1.

What is the InChIKey of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The InChIKey is RJZRQFJLBLUUCQ-DPOXTQSCSA-N. The full InChI is InChI=1S/C36H45ClF3N7O3/c1-43-20-28-18-27(43)21-46(28)25-8-12-45(13-9-25)34(49)24(14-22-15-29(36(38,39)40)33(41)30(37)16-22)17-32(48)44-10-6-26(7-11-44)47-19-23-4-2-3-5-31(23)42-35(47)50/h2-5,15-16,24-28H,6-14,17-21,41H2,1H3,(H,42,50)/t24-,27?,28?/m0/s1.

What are the key properties of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 716.25 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 11672112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).