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

C29H22Cl2F3N3O4S — CID 118428078

IUPAC(1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methylsulfanyl]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](Cn2nnc3ccc(C(F)(F)F)cc3c2=O)CC[C@@H]1C(=O)c1ccc(SCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C29H22Cl2F3N3O4S/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
InChIKeyUHTTYFSGBIHPHK-SZUKKWSHSA-N
MW636.48 g/mol
LogP7.02
Rot. Bonds8

About (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methylsulfanyl]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)methylsulfanyl]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 118428078) has the molecular formula C29H22Cl2F3N3O4S and a molecular weight of 636.48 g/mol. Its IUPAC name is (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methylsulfanyl]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)methylsulfanyl]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID118428078
Molecular FormulaC29H22Cl2F3N3O4S
Molecular Weight636.48 g/mol
Exact Mass635.07
IUPAC Name(1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methylsulfanyl]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](Cn2nnc3ccc(C(F)(F)F)cc3c2=O)CC[C@@H]1C(=O)c1ccc(SCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C29H22Cl2F3N3O4S/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
InChIKeyUHTTYFSGBIHPHK-SZUKKWSHSA-N
XLogP7.02
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.48
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methylsulfanyl]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)methylsulfanyl]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid (CID 118428078) is (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methylsulfanyl]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)methylsulfanyl]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)methylsulfanyl]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(SCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methylsulfanyl]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is UHTTYFSGBIHPHK-SZUKKWSHSA-N. The full InChI is InChI=1S/C29H22Cl2F3N3O4S/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)methylsulfanyl]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)methylsulfanyl]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 636.48 g/mol, XLogP of 7.02, 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)methylsulfanyl]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118428078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).