methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate

C29H27F2N5O5 — CID 155925733

IUPACmethyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)nn2)c1
InChIInChI=1S/C29H27F2N5O5/c1-35(23-7-9-24(40-2)10-8-23)28(38)25(14-19-12-21(30)15-22(31)13-19)32-27(37)26-17-36(34-33-26)16-18-5-4-6-20(11-18)29(39)41-3/h4-13,15,17,25H,14,16H2,1-3H3,(H,32,37)
InChIKeyWBEPAVWWMGQLKP-UHFFFAOYSA-N
MW563.56 g/mol
LogP3.40
Rot. Bonds10

About methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate

methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate (PubChem CID 155925733) has the molecular formula C29H27F2N5O5 and a molecular weight of 563.56 g/mol. Its IUPAC name is methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate
PubChem CID155925733
Molecular FormulaC29H27F2N5O5
Molecular Weight563.56 g/mol
Exact Mass563.20
IUPAC Namemethyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)nn2)c1
InChIInChI=1S/C29H27F2N5O5/c1-35(23-7-9-24(40-2)10-8-23)28(38)25(14-19-12-21(30)15-22(31)13-19)32-27(37)26-17-36(34-33-26)16-18-5-4-6-20(11-18)29(39)41-3/h4-13,15,17,25H,14,16H2,1-3H3,(H,32,37)
InChIKeyWBEPAVWWMGQLKP-UHFFFAOYSA-N
XLogP3.40
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 175228171
methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate
CID 155925102
3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
CID 175221168
methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate
CID 155924344
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide
CID 155925214
(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-fluoro-2-oxobenzimidazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 122647106
(2S)-2-[[2-[4-chloro-3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide
CID 122647111
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate
CID 42557640
3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid
CID 75445708
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate (CID 155925733) is methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)nn2)c1.
What is the InChIKey of methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate?
The InChIKey is WBEPAVWWMGQLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O5/c1-35(23-7-9-24(40-2)10-8-23)28(38)25(14-19-12-21(30)15-22(31)13-19)32-27(37)26-17-36(34-33-26)16-18-5-4-6-20(11-18)29(39)41-3/h4-13,15,17,25H,14,16H2,1-3H3,(H,32,37).
What are the key properties of methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate?
methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate has a molecular weight of 563.56 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate is sourced from PubChem (CID 155925733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).