N-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide

C28H35FN4O3 — CID 3220032

IUPACN-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide
SMILESO=C(NC1CCCCC1)C(=O)N(Cc1cccnc1)C(C(=O)NC1CCCCC1)c1ccccc1F
InChIInChI=1S/C28H35FN4O3/c29-24-16-8-7-15-23(24)25(26(34)31-21-11-3-1-4-12-21)33(19-20-10-9-17-30-18-20)28(36)27(35)32-22-13-5-2-6-14-22/h7-10,15-18,21-22,25H,1-6,11-14,19H2,(H,31,34)(H,32,35)
InChIKeyJVBPSXVBWSETAQ-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.19
Rot. Bonds7

About N-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide

N-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide (PubChem CID 3220032) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is N-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide
PubChem CID3220032
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC NameN-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide
SMILESO=C(NC1CCCCC1)C(=O)N(Cc1cccnc1)C(C(=O)NC1CCCCC1)c1ccccc1F
InChIInChI=1S/C28H35FN4O3/c29-24-16-8-7-15-23(24)25(26(34)31-21-11-3-1-4-12-21)33(19-20-10-9-17-30-18-20)28(36)27(35)32-22-13-5-2-6-14-22/h7-10,15-18,21-22,25H,1-6,11-14,19H2,(H,31,34)(H,32,35)
InChIKeyJVBPSXVBWSETAQ-UHFFFAOYSA-N
XLogP4.19
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 4642384
N-cyclopentyl-N'-[(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)oxamide
CID 25412806
N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide
CID 3220033
N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide
CID 25413039
N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]but-2-ynamide
CID 166632953
N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide
CID 3220020
(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174311
methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate
CID 3721006
N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 3196483
N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 652853
N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-pyrazin-2-ylethyl]benzamide
CID 166332781
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide?
The IUPAC name of N-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide (CID 3220032) is N-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide.
What is the SMILES notation for N-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide?
The canonical SMILES for N-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide is O=C(NC1CCCCC1)C(=O)N(Cc1cccnc1)C(C(=O)NC1CCCCC1)c1ccccc1F.
What is the InChIKey of N-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide?
The InChIKey is JVBPSXVBWSETAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3/c29-24-16-8-7-15-23(24)25(26(34)31-21-11-3-1-4-12-21)33(19-20-10-9-17-30-18-20)28(36)27(35)32-22-13-5-2-6-14-22/h7-10,15-18,21-22,25H,1-6,11-14,19H2,(H,31,34)(H,32,35).
What are the key properties of N-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide?
N-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide has a molecular weight of 494.61 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide is sourced from PubChem (CID 3220032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).