(1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid

C29H22Cl2F3N3O5 — CID 118428079

About (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid

(1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 118428079) has the molecular formula C29H22Cl2F3N3O5 and a molecular weight of 620.41 g/mol. Its IUPAC name is (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 118428079
• Molecular Formula: C29H22Cl2F3N3O5
• Molecular Weight: 620.41 g/mol
• Exact Mass: 619.09
• IUPAC Name: (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(O)[C@H]1[C@H](Cn2nnc3ccc(C(F)(F)F)cc3c2=O)CC[C@@H]1C(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C29H22Cl2F3N3O5/c30-22-9-1-15(11-23(22)31)14-42-19-6-2-16(3-7-19)26(38)20-8-4-17(25(20)28(40)41)13-37-27(39)21-12-18(29(32,33)34)5-10-24(21)35-36-37/h1-3,5-7,9-12,17,20,25H,4,8,13-14H2,(H,40,41)/t17-,20-,25-/m0/s1
• InChIKey: VUTMKNHGTWQUNI-SZUKKWSHSA-N
• XLogP: 6.31
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.41
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?

The IUPAC name of (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid (CID 118428079) is (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1[C@H](Cn2nnc3ccc(C(F)(F)F)cc3c2=O)CC[C@@H]1C(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?

The InChIKey is VUTMKNHGTWQUNI-SZUKKWSHSA-N. The full InChI is InChI=1S/C29H22Cl2F3N3O5/c30-22-9-1-15(11-23(22)31)14-42-19-6-2-16(3-7-19)26(38)20-8-4-17(25(20)28(40)41)13-37-27(39)21-12-18(29(32,33)34)5-10-24(21)35-36-37/h1-3,5-7,9-12,17,20,25H,4,8,13-14H2,(H,40,41)/t17-,20-,25-/m0/s1.

What are the key properties of (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?

(1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 620.41 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118428079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).