N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide

C31H43FN4O5 — CID 3174464

IUPACN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(CN2CCOCC2)o1
InChIInChI=1S/C31H43FN4O5/c32-25-9-7-24(8-10-25)29(30(37)33-26-5-2-1-3-6-26)36(14-4-13-34-15-19-39-20-16-34)31(38)28-12-11-27(41-28)23-35-17-21-40-22-18-35/h7-12,26,29H,1-6,13-23H2,(H,33,37)
InChIKeyFEERXCVFQAXCNL-UHFFFAOYSA-N
MW570.71 g/mol
LogP3.61
Rot. Bonds11

About N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide

N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide (PubChem CID 3174464) has the molecular formula C31H43FN4O5 and a molecular weight of 570.71 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
PubChem CID3174464
Molecular FormulaC31H43FN4O5
Molecular Weight570.71 g/mol
Exact Mass570.32
IUPAC NameN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(CN2CCOCC2)o1
InChIInChI=1S/C31H43FN4O5/c32-25-9-7-24(8-10-25)29(30(37)33-26-5-2-1-3-6-26)36(14-4-13-34-15-19-39-20-16-34)31(38)28-12-11-27(41-28)23-35-17-21-40-22-18-35/h7-12,26,29H,1-6,13-23H2,(H,33,37)
InChIKeyFEERXCVFQAXCNL-UHFFFAOYSA-N
XLogP3.61
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.71
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide (CID 3174464) is N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide is O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(CN2CCOCC2)o1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide?
The InChIKey is FEERXCVFQAXCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN4O5/c32-25-9-7-24(8-10-25)29(30(37)33-26-5-2-1-3-6-26)36(14-4-13-34-15-19-39-20-16-34)31(38)28-12-11-27(41-28)23-35-17-21-40-22-18-35/h7-12,26,29H,1-6,13-23H2,(H,33,37).
What are the key properties of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide?
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide has a molecular weight of 570.71 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide is sourced from PubChem (CID 3174464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).