3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid

C55H65ClF3N7O8 — CID 175809311

About 3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid

3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 175809311) has the molecular formula C55H65ClF3N7O8 and a molecular weight of 1044.61 g/mol. Its IUPAC name is 3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid
• PubChem CID: 175809311
• Molecular Formula: C55H65ClF3N7O8
• Molecular Weight: 1044.61 g/mol
• Exact Mass: 1043.45
• IUPAC Name: 3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(C(=O)O)cc(C(F)(F)F)c3)c2c(C(C)(C)C)c1C1=CCC(C(=O)N2CCC(CCOCC3CCN(C(=O)c4ccc(Cl)c(N5CCC(=O)NC5=O)c4)CC3)CC2)CC1
• InChI: InChI=1S/C55H65ClF3N7O8/c1-31(38-25-39(52(70)71)27-40(26-38)55(57,58)59)60-49-47-42(61-32(2)62-49)29-44(73-6)46(48(47)54(3,4)5)35-7-9-36(10-8-35)50(68)64-19-13-33(14-20-64)18-24-74-30-34-15-21-65(22-16-34)51(69)37-11-12-41(56)43(28-37)66-23-17-45(67)63-53(66)72/h7,11-12,25-29,31,33-34,36H,8-10,13-24,30H2,1-6H3,(H,70,71)(H,60,61,62)(H,63,67,72)/t31-,36?/m1/s1
• InChIKey: ZSEYNFJXIUJDRL-RACIXVTASA-N
• XLogP: 10.62
• TPSA: 183.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.61
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?

The IUPAC name of 3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid (CID 175809311) is 3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?

The canonical SMILES for 3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid is COc1cc2nc(C)nc(N[C@H](C)c3cc(C(=O)O)cc(C(F)(F)F)c3)c2c(C(C)(C)C)c1C1=CCC(C(=O)N2CCC(CCOCC3CCN(C(=O)c4ccc(Cl)c(N5CCC(=O)NC5=O)c4)CC3)CC2)CC1.

What is the InChIKey of 3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?

The InChIKey is ZSEYNFJXIUJDRL-RACIXVTASA-N. The full InChI is InChI=1S/C55H65ClF3N7O8/c1-31(38-25-39(52(70)71)27-40(26-38)55(57,58)59)60-49-47-42(61-32(2)62-49)29-44(73-6)46(48(47)54(3,4)5)35-7-9-36(10-8-35)50(68)64-19-13-33(14-20-64)18-24-74-30-34-15-21-65(22-16-34)51(69)37-11-12-41(56)43(28-37)66-23-17-45(67)63-53(66)72/h7,11-12,25-29,31,33-34,36H,8-10,13-24,30H2,1-6H3,(H,70,71)(H,60,61,62)(H,63,67,72)/t31-,36?/m1/s1.

What are the key properties of 3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?

3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 1044.61 g/mol, XLogP of 10.62, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[[5-tert-butyl-6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 175809311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).