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

C31H35ClFN3O4 — CID 3666354

IUPACN-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1
InChIInChI=1S/C31H35ClFN3O4/c32-27-9-5-4-6-23(27)20-36(31(38)28-15-14-26(40-28)21-35-16-18-39-19-17-35)29(22-10-12-24(33)13-11-22)30(37)34-25-7-2-1-3-8-25/h4-6,9-15,25,29H,1-3,7-8,16-21H2,(H,34,37)
InChIKeyQSDUUPIJEZEMBU-UHFFFAOYSA-N
MW568.09 g/mol
LogP5.74
Rot. Bonds9

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

N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide (PubChem CID 3666354) has the molecular formula C31H35ClFN3O4 and a molecular weight of 568.09 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
PubChem CID3666354
Molecular FormulaC31H35ClFN3O4
Molecular Weight568.09 g/mol
Exact Mass567.23
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1
InChIInChI=1S/C31H35ClFN3O4/c32-27-9-5-4-6-23(27)20-36(31(38)28-15-14-26(40-28)21-35-16-18-39-19-17-35)29(22-10-12-24(33)13-11-22)30(37)34-25-7-2-1-3-8-25/h4-6,9-15,25,29H,1-3,7-8,16-21H2,(H,34,37)
InChIKeyQSDUUPIJEZEMBU-UHFFFAOYSA-N
XLogP5.74
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.09
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 1142427
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 1142293
N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 3174511
N-benzyl-N-[(1R)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 1142313
N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 98097292
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide
CID 3174519
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 1142451
(2R)-2-[(2-chlorophenyl)methyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 25313917
N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 1441797
N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]furan-2-carboxamide
CID 1441838
2-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclopentylpropanamide
CID 132947550
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 3191378

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide (CID 3666354) is N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide is O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The InChIKey is QSDUUPIJEZEMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN3O4/c32-27-9-5-4-6-23(27)20-36(31(38)28-15-14-26(40-28)21-35-16-18-39-19-17-35)29(22-10-12-24(33)13-11-22)30(37)34-25-7-2-1-3-8-25/h4-6,9-15,25,29H,1-3,7-8,16-21H2,(H,34,37).
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide has a molecular weight of 568.09 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 3666354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).