cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid

C29H23ClF4N2O6 — CID 175908822

IUPACcis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(NC(C(=O)n2ccc3cc(F)c(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1
InChIInChI=1S/C29H23ClF4N2O6/c1-40-20-10-19(11-21(12-20)41-14-17-8-22(17)28(38)39)35-26(15-2-4-18(30)5-3-15)27(37)36-7-6-16-9-23(31)25(13-24(16)36)42-29(32,33)34/h2-7,9-13,17,22,26,35H,8,14H2,1H3,(H,38,39)/t17-,22+,26?/m1/s1
InChIKeyMPVYSEJTIVHFKS-CXVSQYHOSA-N
MW606.96 g/mol
LogP6.93
Rot. Bonds10

About cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid

cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 175908822) has the molecular formula C29H23ClF4N2O6 and a molecular weight of 606.96 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID175908822
Molecular FormulaC29H23ClF4N2O6
Molecular Weight606.96 g/mol
Exact Mass606.12
IUPAC Namecis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(NC(C(=O)n2ccc3cc(F)c(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1
InChIInChI=1S/C29H23ClF4N2O6/c1-40-20-10-19(11-21(12-20)41-14-17-8-22(17)28(38)39)35-26(15-2-4-18(30)5-3-15)27(37)36-7-6-16-9-23(31)25(13-24(16)36)42-29(32,33)34/h2-7,9-13,17,22,26,35H,8,14H2,1H3,(H,38,39)/t17-,22+,26?/m1/s1
InChIKeyMPVYSEJTIVHFKS-CXVSQYHOSA-N
XLogP6.93
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.96
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

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
methyl 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
CID 142476869
3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid
CID 142476835
(3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid
CID 175908834
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
4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 142476960
3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid)
CID 167605935
ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate
CID 175439796
2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 158135044
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
(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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid (CID 175908822) is cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid is COc1cc(NC(C(=O)n2ccc3cc(F)c(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1.
What is the InChIKey of cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is MPVYSEJTIVHFKS-CXVSQYHOSA-N. The full InChI is InChI=1S/C29H23ClF4N2O6/c1-40-20-10-19(11-21(12-20)41-14-17-8-22(17)28(38)39)35-26(15-2-4-18(30)5-3-15)27(37)36-7-6-16-9-23(31)25(13-24(16)36)42-29(32,33)34/h2-7,9-13,17,22,26,35H,8,14H2,1H3,(H,38,39)/t17-,22+,26?/m1/s1.
What are the key properties of cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid?
cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 606.96 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175908822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).