2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide

C21H32FN5O2 — CID 86966890

IUPAC2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(NC(=O)NC2CCCN(c3cc(C)ccc3F)C2)CC1
InChIInChI=1S/C21H32FN5O2/c1-15-5-6-18(22)19(12-15)27-9-3-4-17(13-27)25-21(29)24-16-7-10-26(11-8-16)14-20(28)23-2/h5-6,12,16-17H,3-4,7-11,13-14H2,1-2H3,(H,23,28)(H2,24,25,29)
InChIKeyDOXJKVSCFYVRBQ-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.61
Rot. Bonds5

About 2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide

2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide (PubChem CID 86966890) has the molecular formula C21H32FN5O2 and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide
PubChem CID86966890
Molecular FormulaC21H32FN5O2
Molecular Weight405.52 g/mol
Exact Mass405.25
IUPAC Name2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(NC(=O)NC2CCCN(c3cc(C)ccc3F)C2)CC1
InChIInChI=1S/C21H32FN5O2/c1-15-5-6-18(22)19(12-15)27-9-3-4-17(13-27)25-21(29)24-16-7-10-26(11-8-16)14-20(28)23-2/h5-6,12,16-17H,3-4,7-11,13-14H2,1-2H3,(H,23,28)(H2,24,25,29)
InChIKeyDOXJKVSCFYVRBQ-UHFFFAOYSA-N
XLogP1.61
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
2-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1278179
GW791343
CID 9848160
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-fluorophenyl)urea
CID 24768228
1-(1-Propionylpiperidin-4-yl)-3-m-tolylurea
CID 49782798
1-(1-Propionylpiperidin-4-yl)-3-p-tolylurea
CID 49782799
3-cyclohexyl-6-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)pyrimidine-2,4(1H,3H)-dione
CID 45100448
2-[4-(2-fluorophenyl)piperidin-1-yl]-N-(m-tolyl)acetamide
CID 10359019
1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 49783427
1-[3-Fluoro-4-(trifluoromethyl)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 118409168
US11008301, Example 77
CID 156193353
N'-(4-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 3107635

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide (CID 86966890) is 2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide is CNC(=O)CN1CCC(NC(=O)NC2CCCN(c3cc(C)ccc3F)C2)CC1.
What is the InChIKey of 2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide?
The InChIKey is DOXJKVSCFYVRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O2/c1-15-5-6-18(22)19(12-15)27-9-3-4-17(13-27)25-21(29)24-16-7-10-26(11-8-16)14-20(28)23-2/h5-6,12,16-17H,3-4,7-11,13-14H2,1-2H3,(H,23,28)(H2,24,25,29).
What are the key properties of 2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide?
2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide has a molecular weight of 405.52 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 86966890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).