1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea

C13H18F3N3O3 — CID 51096021

IUPAC1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
SMILESCOc1ccc(CNC(=O)NC(C)COCC(F)(F)F)cn1
InChIInChI=1S/C13H18F3N3O3/c1-9(7-22-8-13(14,15)16)19-12(20)18-6-10-3-4-11(21-2)17-5-10/h3-5,9H,6-8H2,1-2H3,(H2,18,19,20)
InChIKeyYIEOORUIPCNWBJ-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.86
Rot. Bonds7

About 1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea

1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea (PubChem CID 51096021) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is 1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
PubChem CID51096021
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
SMILESCOc1ccc(CNC(=O)NC(C)COCC(F)(F)F)cn1
InChIInChI=1S/C13H18F3N3O3/c1-9(7-22-8-13(14,15)16)19-12(20)18-6-10-3-4-11(21-2)17-5-10/h3-5,9H,6-8H2,1-2H3,(H2,18,19,20)
InChIKeyYIEOORUIPCNWBJ-UHFFFAOYSA-N
XLogP1.86
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid
CID 62992130
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 94819665
(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 62992295
1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 115576607
1-[(4-fluorophenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 51324930
1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 60595540
1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea
CID 115576678
(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 107566922
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 55793737
1-[(6-methoxy-3-pyridinyl)methyl]-3-(1-pyridin-4-ylpropyl)urea
CID 71990716
1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea
CID 167776517
1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea
CID 94055158

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The IUPAC name of 1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea (CID 51096021) is 1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea.
What is the SMILES notation for 1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The canonical SMILES for 1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea is COc1ccc(CNC(=O)NC(C)COCC(F)(F)F)cn1.
What is the InChIKey of 1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The InChIKey is YIEOORUIPCNWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-9(7-22-8-13(14,15)16)19-12(20)18-6-10-3-4-11(21-2)17-5-10/h3-5,9H,6-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea has a molecular weight of 321.30 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea is sourced from PubChem (CID 51096021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).