N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide

C31H45FN4O3 — CID 3180628

IUPACN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
SMILESCCN(CC)CCN(C(=O)c1ccc(CN2CCCCC2)o1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C31H45FN4O3/c1-3-34(4-2)21-22-36(31(38)28-18-17-27(39-28)23-35-19-9-6-10-20-35)29(24-13-15-25(32)16-14-24)30(37)33-26-11-7-5-8-12-26/h13-18,26,29H,3-12,19-23H2,1-2H3,(H,33,37)
InChIKeyCICRDRMVDOMYPP-UHFFFAOYSA-N
MW540.72 g/mol
LogP5.38
Rot. Bonds12

About N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide

N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide (PubChem CID 3180628) has the molecular formula C31H45FN4O3 and a molecular weight of 540.72 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
PubChem CID3180628
Molecular FormulaC31H45FN4O3
Molecular Weight540.72 g/mol
Exact Mass540.35
IUPAC NameN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
SMILESCCN(CC)CCN(C(=O)c1ccc(CN2CCCCC2)o1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C31H45FN4O3/c1-3-34(4-2)21-22-36(31(38)28-18-17-27(39-28)23-35-19-9-6-10-20-35)29(24-13-15-25(32)16-14-24)30(37)33-26-11-7-5-8-12-26/h13-18,26,29H,3-12,19-23H2,1-2H3,(H,33,37)
InChIKeyCICRDRMVDOMYPP-UHFFFAOYSA-N
XLogP5.38
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide (CID 3180628) is N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide is CCN(CC)CCN(C(=O)c1ccc(CN2CCCCC2)o1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide?
The InChIKey is CICRDRMVDOMYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FN4O3/c1-3-34(4-2)21-22-36(31(38)28-18-17-27(39-28)23-35-19-9-6-10-20-35)29(24-13-15-25(32)16-14-24)30(37)33-26-11-7-5-8-12-26/h13-18,26,29H,3-12,19-23H2,1-2H3,(H,33,37).
What are the key properties of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide?
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide has a molecular weight of 540.72 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 3180628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).