1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen

C18H33F4N3O3 — CID 168892336

IUPAC1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen
SMILESCC.CCC(O)(F)F.O=C(NCc1ccnc(OC(F)F)c1)NC1CCCC1.[H][H].[H][H]
InChIInChI=1S/C13H17F2N3O2.C3H6F2O.C2H6.2H2/c14-12(15)20-11-7-9(5-6-16-11)8-17-13(19)18-10-3-1-2-4-10;1-2-3(4,5)6;1-2;;/h5-7,10,12H,1-4,8H2,(H2,17,18,19);6H,2H2,1H3;1-2H3;2*1H
InChIKeyOALQJDGLEKRERO-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.92
Rot. Bonds6

About 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen

1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen (PubChem CID 168892336) has the molecular formula C18H33F4N3O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen.

Molecular Properties

Compound Name1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen
PubChem CID168892336
Molecular FormulaC18H33F4N3O3
Molecular Weight415.47 g/mol
Exact Mass415.25
IUPAC Name1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen
SMILESCC.CCC(O)(F)F.O=C(NCc1ccnc(OC(F)F)c1)NC1CCCC1.[H][H].[H][H]
InChIInChI=1S/C13H17F2N3O2.C3H6F2O.C2H6.2H2/c14-12(15)20-11-7-9(5-6-16-11)8-17-13(19)18-10-3-1-2-4-10;1-2-3(4,5)6;1-2;;/h5-7,10,12H,1-4,8H2,(H2,17,18,19);6H,2H2,1H3;1-2H3;2*1H
InChIKeyOALQJDGLEKRERO-UHFFFAOYSA-N
XLogP4.92
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen
CID 168892522
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3,3-dimethylcyclobutyl)urea;molecular hydrogen
CID 168892298
1-[(1R)-3,3-difluorocyclohexyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
CID 168892590
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethylcyclobutyl)urea
CID 168892460
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-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea
CID 168891882
1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
CID 168892193
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 168892641
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-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea
CID 168892368

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen?
The IUPAC name of 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen (CID 168892336) is 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen.
What is the SMILES notation for 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen?
The canonical SMILES for 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen is CC.CCC(O)(F)F.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;1,1-difluoropropan-1-ol;ethane;molecular hydrogen?
The InChIKey is OALQJDGLEKRERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2.C3H6F2O.C2H6.2H2/c14-12(15)20-11-7-9(5-6-16-11)8-17-13(19)18-10-3-1-2-4-10;1-2-3(4,5)6;1-2;;/h5-7,10,12H,1-4,8H2,(H2,17,18,19);6H,2H2,1H3;1-2H3;2*1H.
What are the key properties of 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen?
1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen has a molecular weight of 415.47 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen is sourced from PubChem (CID 168892336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).