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

C31H27F3N4O7 — CID 118427789

IUPAC(1S,2S,5R)-2-[4-[[3-(methoxycarbonylamino)phenyl]methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
SMILESCOC(=O)Nc1cccc(COc2ccc(C(=O)[C@H]3CC[C@@H](Cn4nnc5ccc(C(F)(F)F)cc5c4=O)[C@@H]3C(=O)O)cc2)c1
InChIInChI=1S/C31H27F3N4O7/c1-44-30(43)35-21-4-2-3-17(13-21)16-45-22-9-5-18(6-10-22)27(39)23-11-7-19(26(23)29(41)42)15-38-28(40)24-14-20(31(32,33)34)8-12-25(24)36-37-38/h2-6,8-10,12-14,19,23,26H,7,11,15-16H2,1H3,(H,35,43)(H,41,42)/t19-,23-,26-/m0/s1
InChIKeyLUNLGCSVMPYXIC-CZZAQMAHSA-N
MW624.57 g/mol
LogP5.18
Rot. Bonds9

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

(1S,2S,5R)-2-[4-[[3-(methoxycarbonylamino)phenyl]methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 118427789) has the molecular formula C31H27F3N4O7 and a molecular weight of 624.57 g/mol. Its IUPAC name is (1S,2S,5R)-2-[4-[[3-(methoxycarbonylamino)phenyl]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-(methoxycarbonylamino)phenyl]methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID118427789
Molecular FormulaC31H27F3N4O7
Molecular Weight624.57 g/mol
Exact Mass624.18
IUPAC Name(1S,2S,5R)-2-[4-[[3-(methoxycarbonylamino)phenyl]methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
SMILESCOC(=O)Nc1cccc(COc2ccc(C(=O)[C@H]3CC[C@@H](Cn4nnc5ccc(C(F)(F)F)cc5c4=O)[C@@H]3C(=O)O)cc2)c1
InChIInChI=1S/C31H27F3N4O7/c1-44-30(43)35-21-4-2-3-17(13-21)16-45-22-9-5-18(6-10-22)27(39)23-11-7-19(26(23)29(41)42)15-38-28(40)24-14-20(31(32,33)34)8-12-25(24)36-37-38/h2-6,8-10,12-14,19,23,26H,7,11,15-16H2,1H3,(H,35,43)(H,41,42)/t19-,23-,26-/m0/s1
InChIKeyLUNLGCSVMPYXIC-CZZAQMAHSA-N
XLogP5.18
TPSA149.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.57
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(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
2-[4-[(4-chlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 123657866
2-[4-(cyclopropylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 123958195
2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid
CID 123653390
2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate
CID 140768523
2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 126482078
2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 123853911
(1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid
CID 118427604
2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid
CID 123559213
(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
2-(trimethyl-λ4-sulfanyl)ethyl (1S,2R,5S)-2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-[4-(trifluoromethylsulfonyloxy)benzoyl]cyclopentane-1-carboxylate
CID 129073990
2-[4-[2-(oxan-4-yl)ethoxy]benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 123493710

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[4-[[3-(methoxycarbonylamino)phenyl]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-(methoxycarbonylamino)phenyl]methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid (CID 118427789) is (1S,2S,5R)-2-[4-[[3-(methoxycarbonylamino)phenyl]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-(methoxycarbonylamino)phenyl]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-(methoxycarbonylamino)phenyl]methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid is COC(=O)Nc1cccc(COc2ccc(C(=O)[C@H]3CC[C@@H](Cn4nnc5ccc(C(F)(F)F)cc5c4=O)[C@@H]3C(=O)O)cc2)c1.
What is the InChIKey of (1S,2S,5R)-2-[4-[[3-(methoxycarbonylamino)phenyl]methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is LUNLGCSVMPYXIC-CZZAQMAHSA-N. The full InChI is InChI=1S/C31H27F3N4O7/c1-44-30(43)35-21-4-2-3-17(13-21)16-45-22-9-5-18(6-10-22)27(39)23-11-7-19(26(23)29(41)42)15-38-28(40)24-14-20(31(32,33)34)8-12-25(24)36-37-38/h2-6,8-10,12-14,19,23,26H,7,11,15-16H2,1H3,(H,35,43)(H,41,42)/t19-,23-,26-/m0/s1.
What are the key properties of (1S,2S,5R)-2-[4-[[3-(methoxycarbonylamino)phenyl]methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?
(1S,2S,5R)-2-[4-[[3-(methoxycarbonylamino)phenyl]methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 624.57 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[4-[[3-(methoxycarbonylamino)phenyl]methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118427789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).