1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea

C14H16F3N3O2 — CID 162524382

IUPAC1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
SMILESO=C(NCc1ccnc(OCC(F)(F)F)c1)NC12CC(C1)C2
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)8-22-11-3-9(1-2-18-11)7-19-12(21)20-13-4-10(5-13)6-13/h1-3,10H,4-8H2,(H2,19,20,21)
InChIKeyCVTRHARBVXFLOU-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.37
Rot. Bonds5

About 1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea

1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea (PubChem CID 162524382) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
PubChem CID162524382
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
SMILESO=C(NCc1ccnc(OCC(F)(F)F)c1)NC12CC(C1)C2
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)8-22-11-3-9(1-2-18-11)7-19-12(21)20-13-4-10(5-13)6-13/h1-3,10H,4-8H2,(H2,19,20,21)
InChIKeyCVTRHARBVXFLOU-UHFFFAOYSA-N
XLogP2.37
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea with MolForge

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Related Compounds

3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclobutane-1-carboxamide
CID 178036152
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]spiro[2.3]hexane-5-carboxamide
CID 178036109
1-amino-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119847030
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
2-hydroxy-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopentane-1-carboxamide
CID 110014086
1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 155043342
2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]acetamide
CID 171787055
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyridine-4-carboxamide
CID 39503685
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 171787434
1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 170431035
1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 132972743
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]piperidine-2-carboxamide
CID 119847050

Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea (CID 162524382) is 1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea is O=C(NCc1ccnc(OCC(F)(F)F)c1)NC12CC(C1)C2.
What is the InChIKey of 1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The InChIKey is CVTRHARBVXFLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c15-14(16,17)8-22-11-3-9(1-2-18-11)7-19-12(21)20-13-4-10(5-13)6-13/h1-3,10H,4-8H2,(H2,19,20,21).
What are the key properties of 1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea has a molecular weight of 315.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 162524382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).