15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid

C21H33F3N4O3 — CID 162455201

IUPAC15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCNC(=O)Nc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C21H33F3N4O3/c22-21(23,24)19-26-15-17(16-27-19)28-20(31)25-14-12-10-8-6-4-2-1-3-5-7-9-11-13-18(29)30/h15-16H,1-14H2,(H,29,30)(H2,25,28,31)
InChIKeyCIWSUHQSUKBWBR-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.77
Rot. Bonds16

About 15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid

15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid (PubChem CID 162455201) has the molecular formula C21H33F3N4O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid.

Molecular Properties

Compound Name15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid
PubChem CID162455201
Molecular FormulaC21H33F3N4O3
Molecular Weight446.51 g/mol
Exact Mass446.25
IUPAC Name15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCNC(=O)Nc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C21H33F3N4O3/c22-21(23,24)19-26-15-17(16-27-19)28-20(31)25-14-12-10-8-6-4-2-1-3-5-7-9-11-13-18(29)30/h15-16H,1-14H2,(H,29,30)(H2,25,28,31)
InChIKeyCIWSUHQSUKBWBR-UHFFFAOYSA-N
XLogP5.77
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid
CID 61189558
6-(1H-pyrazol-4-ylcarbamoylamino)hexanoic acid
CID 61209750
6-(pyrazin-2-ylcarbamoylamino)hexanoic acid
CID 110492246
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493
6-(trifluoromethylcarbamoylamino)hexanoic acid
CID 108865862
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
6-[(4-carbamoylphenyl)carbamoylamino]hexanoic acid
CID 61185640

Frequently Asked Questions

What is the IUPAC name of 15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid?
The IUPAC name of 15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid (CID 162455201) is 15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid.
What is the SMILES notation for 15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid?
The canonical SMILES for 15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid is O=C(O)CCCCCCCCCCCCCCNC(=O)Nc1cnc(C(F)(F)F)nc1.
What is the InChIKey of 15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid?
The InChIKey is CIWSUHQSUKBWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O3/c22-21(23,24)19-26-15-17(16-27-19)28-20(31)25-14-12-10-8-6-4-2-1-3-5-7-9-11-13-18(29)30/h15-16H,1-14H2,(H,29,30)(H2,25,28,31).
What are the key properties of 15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid?
15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid has a molecular weight of 446.51 g/mol, XLogP of 5.77, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoylamino]pentadecanoic acid is sourced from PubChem (CID 162455201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).