[1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride

C75H90Cl3F7N8O8 — CID 173019060

About [1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride

[1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride (PubChem CID 173019060) has the molecular formula C75H90Cl3F7N8O8 and a molecular weight of 1470.94 g/mol. Its IUPAC name is [1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride.

Molecular Properties

• Compound Name: [1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride
• PubChem CID: 173019060
• Molecular Formula: C75H90Cl3F7N8O8
• Molecular Weight: 1470.94 g/mol
• Exact Mass: 1468.58
• IUPAC Name: [1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride
• SMILES: CN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(C(=O)N(C)CCCN(C)C(=O)CO[C@H]2Cc3ccccc3C23CCN(CC[C@]2(c4ccc(F)cc4)CN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CCO2)CC3)cc1.Cl.Cl.Cl
• InChI: InChI=1S/C75H87F7N8O8.3ClH/c1-84(36-14-37-86(3)69(93)54-22-28-61(29-23-54)83-35-13-5-8-21-67(91)85(2)43-44-87-38-30-62(31-39-87)90(71(95)96)65-20-12-10-18-63(65)53-15-6-4-7-16-53)68(92)51-97-66-49-55-17-9-11-19-64(55)72(66)32-40-88(41-33-72)42-34-73(57-24-26-60(76)27-25-57)52-89(45-46-98-73)70(94)56-47-58(74(77,78)79)50-59(48-56)75(80,81)82;;;/h4,6-7,9-12,15-20,22-29,47-48,50,62,66,83H,5,8,13-14,21,30-46,49,51-52H2,1-3H3,(H,95,96);3*1H/t66-,73+;;;/m0.../s1
• InChIKey: GVVJFTZOHDXJFH-UKEGBXRBSA-N
• XLogP: 14.23
• TPSA: 158.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1470.94
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	2
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 [1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride?

The IUPAC name of [1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride (CID 173019060) is [1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride.

What is the SMILES notation for [1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride?

The canonical SMILES for [1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride is CN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(C(=O)N(C)CCCN(C)C(=O)CO[C@H]2Cc3ccccc3C23CCN(CC[C@]2(c4ccc(F)cc4)CN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CCO2)CC3)cc1.Cl.Cl.Cl.

What is the InChIKey of [1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride?

The InChIKey is GVVJFTZOHDXJFH-UKEGBXRBSA-N. The full InChI is InChI=1S/C75H87F7N8O8.3ClH/c1-84(36-14-37-86(3)69(93)54-22-28-61(29-23-54)83-35-13-5-8-21-67(91)85(2)43-44-87-38-30-62(31-39-87)90(71(95)96)65-20-12-10-18-63(65)53-15-6-4-7-16-53)68(92)51-97-66-49-55-17-9-11-19-64(55)72(66)32-40-88(41-33-72)42-34-73(57-24-26-60(76)27-25-57)52-89(45-46-98-73)70(94)56-47-58(74(77,78)79)50-59(48-56)75(80,81)82;;;/h4,6-7,9-12,15-20,22-29,47-48,50,62,66,83H,5,8,13-14,21,30-46,49,51-52H2,1-3H3,(H,95,96);3*1H/t66-,73+;;;/m0.../s1.

What are the key properties of [1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride?

[1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride has a molecular weight of 1470.94 g/mol, XLogP of 14.23, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride is sourced from PubChem (CID 173019060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).