1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

C12H13F3N4O — CID 115667786

IUPAC1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCCN(Cc1cccnc1)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)9-18-11(20)19(6-2-4-16)8-10-3-1-5-17-7-10/h1,3,5,7H,2,6,8-9H2,(H,18,20)
InChIKeyHMQOLKTYJBFNKT-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.07
Rot. Bonds5

About 1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115667786) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115667786
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCCN(Cc1cccnc1)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)9-18-11(20)19(6-2-4-16)8-10-3-1-5-17-7-10/h1,3,5,7H,2,6,8-9H2,(H,18,20)
InChIKeyHMQOLKTYJBFNKT-UHFFFAOYSA-N
XLogP2.07
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
CID 79346037
N-(2-cyanoethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 86864868
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 60662590
(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 79024967
N-(2-cyanoethyl)-3-(ethylamino)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 62851804
2-(1-aminocyclobutyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 79852125
2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 103752639
N-(2-cyanoethyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 43582269

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (CID 115667786) is 1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is N#CCCN(Cc1cccnc1)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is HMQOLKTYJBFNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c13-12(14,15)9-18-11(20)19(6-2-4-16)8-10-3-1-5-17-7-10/h1,3,5,7H,2,6,8-9H2,(H,18,20).
What are the key properties of 1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 286.26 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115667786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).