cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid

C29H25ClF4N2O6 — CID 142476786

IUPACcis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid
SMILESCOc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC[C@@]2(F)C[C@H]2C(=O)O)c1
InChIInChI=1S/C29H25ClF4N2O6/c1-40-21-10-19(11-22(12-21)41-15-28(31)14-23(28)27(38)39)35-25(17-2-5-18(30)6-3-17)26(37)36-9-8-16-4-7-20(13-24(16)36)42-29(32,33)34/h2-7,10-13,23,25,35H,8-9,14-15H2,1H3,(H,38,39)/t23-,25?,28-/m0/s1
InChIKeyPDVMEBZVBLREKL-CEVJBCNWSA-N
MW608.97 g/mol
LogP6.18
Rot. Bonds10

About cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid (PubChem CID 142476786) has the molecular formula C29H25ClF4N2O6 and a molecular weight of 608.97 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid
PubChem CID142476786
Molecular FormulaC29H25ClF4N2O6
Molecular Weight608.97 g/mol
Exact Mass608.13
IUPAC Namecis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid
SMILESCOc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC[C@@]2(F)C[C@H]2C(=O)O)c1
InChIInChI=1S/C29H25ClF4N2O6/c1-40-21-10-19(11-22(12-21)41-15-28(31)14-23(28)27(38)39)35-25(17-2-5-18(30)6-3-17)26(37)36-9-8-16-4-7-20(13-24(16)36)42-29(32,33)34/h2-7,10-13,23,25,35H,8-9,14-15H2,1H3,(H,38,39)/t23-,25?,28-/m0/s1
InChIKeyPDVMEBZVBLREKL-CEVJBCNWSA-N
XLogP6.18
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.97
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid with MolForge

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Related Compounds

methyl 2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylate
CID 153408440
cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
CID 162370707
4-[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 172872934
(3R)-3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutene-1-carboxylic acid
CID 154620363
methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
CID 175762934
methyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
CID 135385498
2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 167610813
2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 131964279
cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
CID 150144185
2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 178030643
sodium;3-amino-5-methoxyphenol;2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;5-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]pentanoic acid;methane;methyl 5-(3-amino-5-methoxyphenoxy)pentanoate;methyl 5-bromopentanoate;methyl 5-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]pentanoate;hydroxide
CID 167557163
4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 142476960

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid (CID 142476786) is cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid is COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC[C@@]2(F)C[C@H]2C(=O)O)c1.
What is the InChIKey of cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid?
The InChIKey is PDVMEBZVBLREKL-CEVJBCNWSA-N. The full InChI is InChI=1S/C29H25ClF4N2O6/c1-40-21-10-19(11-22(12-21)41-15-28(31)14-23(28)27(38)39)35-25(17-2-5-18(30)6-3-17)26(37)36-9-8-16-4-7-20(13-24(16)36)42-29(32,33)34/h2-7,10-13,23,25,35H,8-9,14-15H2,1H3,(H,38,39)/t23-,25?,28-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid has a molecular weight of 608.97 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 142476786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).