fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate

C34H37FN2O5 — CID 143859259

IUPACfluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate
SMILESCc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)OF)cc2)C2CCCCC2)oc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C34H37FN2O5/c1-23-29-21-28(40-22-24-9-5-3-6-10-24)17-18-30(29)41-33(23)32(25-11-7-4-8-12-25)36-27-15-13-26(14-16-27)34(39)37(2)20-19-31(38)42-35/h3,5-6,9-10,13-18,21,25,32,36H,4,7-8,11-12,19-20,22H2,1-2H3
InChIKeyUJQSACCIIUATKN-UHFFFAOYSA-N
MW572.68 g/mol
LogP7.94
Rot. Bonds11

About fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate

fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate (PubChem CID 143859259) has the molecular formula C34H37FN2O5 and a molecular weight of 572.68 g/mol. Its IUPAC name is fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate.

Molecular Properties

Compound Namefluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate
PubChem CID143859259
Molecular FormulaC34H37FN2O5
Molecular Weight572.68 g/mol
Exact Mass572.27
IUPAC Namefluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate
SMILESCc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)OF)cc2)C2CCCCC2)oc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C34H37FN2O5/c1-23-29-21-28(40-22-24-9-5-3-6-10-24)17-18-30(29)41-33(23)32(25-11-7-4-8-12-25)36-27-15-13-26(14-16-27)34(39)37(2)20-19-31(38)42-35/h3,5-6,9-10,13-18,21,25,32,36H,4,7-8,11-12,19-20,22H2,1-2H3
InChIKeyUJQSACCIIUATKN-UHFFFAOYSA-N
XLogP7.94
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.68
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate with MolForge

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Related Compounds

3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777368
ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate
CID 66778821
3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid
CID 68629306
ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
CID 66777783
ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
CID 66778108
fluoro 3-[[6-[[cyclohexyl-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-3-carbonyl]-methylamino]propanoate
CID 143859256
(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777360
N-[cyclopentyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 143859293
3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
CID 159635781
3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529400
ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
CID 66778557
ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate
CID 66779051

Frequently Asked Questions

What is the IUPAC name of fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate?
The IUPAC name of fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate (CID 143859259) is fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate.
What is the SMILES notation for fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate?
The canonical SMILES for fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate is Cc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)OF)cc2)C2CCCCC2)oc2ccc(OCc3ccccc3)cc12.
What is the InChIKey of fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate?
The InChIKey is UJQSACCIIUATKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O5/c1-23-29-21-28(40-22-24-9-5-3-6-10-24)17-18-30(29)41-33(23)32(25-11-7-4-8-12-25)36-27-15-13-26(14-16-27)34(39)37(2)20-19-31(38)42-35/h3,5-6,9-10,13-18,21,25,32,36H,4,7-8,11-12,19-20,22H2,1-2H3.
What are the key properties of fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate?
fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate has a molecular weight of 572.68 g/mol, XLogP of 7.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 143859259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).