N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide

C26H36FN3O5 — CID 3220020

IUPACN-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide
SMILESO=C(NC1CCCCC1)C(=O)N(CC1CCCO1)C(C(=O)NCC1CCCO1)c1ccccc1F
InChIInChI=1S/C26H36FN3O5/c27-22-13-5-4-12-21(22)23(24(31)28-16-19-10-6-14-34-19)30(17-20-11-7-15-35-20)26(33)25(32)29-18-8-2-1-3-9-18/h4-5,12-13,18-20,23H,1-3,6-11,14-17H2,(H,28,31)(H,29,32)
InChIKeyLSFUSDITIMIMKV-UHFFFAOYSA-N
MW489.59 g/mol
LogP2.62
Rot. Bonds8

About N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide

N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide (PubChem CID 3220020) has the molecular formula C26H36FN3O5 and a molecular weight of 489.59 g/mol. Its IUPAC name is N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide
PubChem CID3220020
Molecular FormulaC26H36FN3O5
Molecular Weight489.59 g/mol
Exact Mass489.26
IUPAC NameN-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide
SMILESO=C(NC1CCCCC1)C(=O)N(CC1CCCO1)C(C(=O)NCC1CCCO1)c1ccccc1F
InChIInChI=1S/C26H36FN3O5/c27-22-13-5-4-12-21(22)23(24(31)28-16-19-10-6-14-34-19)30(17-20-11-7-15-35-20)26(33)25(32)29-18-8-2-1-3-9-18/h4-5,12-13,18-20,23H,1-3,6-11,14-17H2,(H,28,31)(H,29,32)
InChIKeyLSFUSDITIMIMKV-UHFFFAOYSA-N
XLogP2.62
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-N'-[(1S)-1-(furan-2-yl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 25412922
N-cyclohexyl-N'-[1-(furan-2-yl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)oxamide
CID 3220018
2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 3197901
N-cyclopentyl-N'-(furan-2-ylmethyl)-N'-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]oxamide
CID 25412581
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809846
N-cyclohexyl-N'-[2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N'-(oxolan-2-ylmethyl)oxamide
CID 3220019
N-cyclohexyl-N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N'-propan-2-yloxamide
CID 25412994
N-cyclopentyl-N'-[(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)oxamide
CID 25412806
N-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 3220032
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25314310
2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide
CID 3197742
N'-cycloheptyl-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 2287959

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
The IUPAC name of N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide (CID 3220020) is N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide.
What is the SMILES notation for N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
The canonical SMILES for N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide is O=C(NC1CCCCC1)C(=O)N(CC1CCCO1)C(C(=O)NCC1CCCO1)c1ccccc1F.
What is the InChIKey of N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
The InChIKey is LSFUSDITIMIMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O5/c27-22-13-5-4-12-21(22)23(24(31)28-16-19-10-6-14-34-19)30(17-20-11-7-15-35-20)26(33)25(32)29-18-8-2-1-3-9-18/h4-5,12-13,18-20,23H,1-3,6-11,14-17H2,(H,28,31)(H,29,32).
What are the key properties of N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide has a molecular weight of 489.59 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide is sourced from PubChem (CID 3220020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).