1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen

C14H23F4N3O2 — CID 168892522

IUPAC1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen
SMILESFCF.O=C(NCc1ccnc(OC(F)F)c1)NC1CCCC1.[H][H].[H][H]
InChIInChI=1S/C13H17F2N3O2.CH2F2.2H2/c14-12(15)20-11-7-9(5-6-16-11)8-17-13(19)18-10-3-1-2-4-10;2-1-3;;/h5-7,10,12H,1-4,8H2,(H2,17,18,19);1H2;2*1H
InChIKeyKPDQRMQMPGMIIL-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.80
Rot. Bonds5

About 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen

1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen (PubChem CID 168892522) has the molecular formula C14H23F4N3O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen.

Molecular Properties

Compound Name1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen
PubChem CID168892522
Molecular FormulaC14H23F4N3O2
Molecular Weight341.35 g/mol
Exact Mass341.17
IUPAC Name1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen
SMILESFCF.O=C(NCc1ccnc(OC(F)F)c1)NC1CCCC1.[H][H].[H][H]
InChIInChI=1S/C13H17F2N3O2.CH2F2.2H2/c14-12(15)20-11-7-9(5-6-16-11)8-17-13(19)18-10-3-1-2-4-10;2-1-3;;/h5-7,10,12H,1-4,8H2,(H2,17,18,19);1H2;2*1H
InChIKeyKPDQRMQMPGMIIL-UHFFFAOYSA-N
XLogP3.80
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3,3-dimethylcyclobutyl)urea;molecular hydrogen
CID 168892298
1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen
CID 168892336
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea
CID 168892367
1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen
CID 168892249
1-[(1R)-3,3-difluorocyclohexyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
CID 168892590
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea
CID 168891882
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 168892641
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethylcyclobutyl)urea
CID 168892460
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea
CID 168892654
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea
CID 168892244
1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
CID 168892193
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen
CID 168892181

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen?
The IUPAC name of 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen (CID 168892522) is 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen.
What is the SMILES notation for 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen?
The canonical SMILES for 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen is FCF.O=C(NCc1ccnc(OC(F)F)c1)NC1CCCC1.[H][H].[H][H].
What is the InChIKey of 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen?
The InChIKey is KPDQRMQMPGMIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2.CH2F2.2H2/c14-12(15)20-11-7-9(5-6-16-11)8-17-13(19)18-10-3-1-2-4-10;2-1-3;;/h5-7,10,12H,1-4,8H2,(H2,17,18,19);1H2;2*1H.
What are the key properties of 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen?
1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen has a molecular weight of 341.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen is sourced from PubChem (CID 168892522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).