2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C33H36F3N5O5 — CID 175135074

About 2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 175135074) has the molecular formula C33H36F3N5O5 and a molecular weight of 639.68 g/mol. Its IUPAC name is 2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 175135074
• Molecular Formula: C33H36F3N5O5
• Molecular Weight: 639.68 g/mol
• Exact Mass: 639.27
• IUPAC Name: 2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)n1cc(COc2ccc(C(F)(F)F)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)C2CCCCC2C(=O)O)CC3)nn1
• InChI: InChI=1S/C33H36F3N5O5/c1-19(2)41-16-21(37-38-41)18-46-28-12-11-26(33(34,35)36)25-13-14-40(31(43)23-9-5-6-10-24(23)32(44)45)27(29(25)28)17-39-15-20-7-3-4-8-22(20)30(39)42/h3-4,7-8,11-12,16,19,23-24,27H,5-6,9-10,13-15,17-18H2,1-2H3,(H,44,45)/t23?,24?,27-/m1/s1
• InChIKey: TWNUGRLJLTUIAS-PUUKEUDRSA-N
• XLogP: 5.43
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 175135074) is 2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is CC(C)n1cc(COc2ccc(C(F)(F)F)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)C2CCCCC2C(=O)O)CC3)nn1.

What is the InChIKey of 2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is TWNUGRLJLTUIAS-PUUKEUDRSA-N. The full InChI is InChI=1S/C33H36F3N5O5/c1-19(2)41-16-21(37-38-41)18-46-28-12-11-26(33(34,35)36)25-13-14-40(31(43)23-9-5-6-10-24(23)32(44)45)27(29(25)28)17-39-15-20-7-3-4-8-22(20)30(39)42/h3-4,7-8,11-12,16,19,23-24,27H,5-6,9-10,13-15,17-18H2,1-2H3,(H,44,45)/t23?,24?,27-/m1/s1.

What are the key properties of 2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 639.68 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175135074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).