1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea

C17H24F3N3O2 — CID 168892193

IUPAC1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
SMILESCCCCC1(F)CC[C@@H](NC(=O)NCc2ccnc(OC(F)F)c2)C1
InChIInChI=1S/C17H24F3N3O2/c1-2-3-6-17(20)7-4-13(10-17)23-16(24)22-11-12-5-8-21-14(9-12)25-15(18)19/h5,8-9,13,15H,2-4,6-7,10-11H2,1H3,(H2,22,23,24)/t13-,17?/m1/s1
InChIKeyJDDQLQFVFLLRBT-FWJOYPJLSA-N
MW359.39 g/mol
LogP3.93
Rot. Bonds8

About 1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea

1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea (PubChem CID 168892193) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
PubChem CID168892193
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
SMILESCCCCC1(F)CC[C@@H](NC(=O)NCc2ccnc(OC(F)F)c2)C1
InChIInChI=1S/C17H24F3N3O2/c1-2-3-6-17(20)7-4-13(10-17)23-16(24)22-11-12-5-8-21-14(9-12)25-15(18)19/h5,8-9,13,15H,2-4,6-7,10-11H2,1H3,(H2,22,23,24)/t13-,17?/m1/s1
InChIKeyJDDQLQFVFLLRBT-FWJOYPJLSA-N
XLogP3.93
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea with MolForge

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Related Compounds

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-(3,3-dimethylcyclobutyl)urea;molecular hydrogen
CID 168892298
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethylcyclobutyl)urea
CID 168892460
1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen
CID 168892336
1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen
CID 168892522
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea
CID 168892367
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea
CID 168892654
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 168892641
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-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea
CID 168892244
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(3-fluoro-1-bicyclo[2.1.0]pentanyl)methyl]urea
CID 168892300

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea (CID 168892193) is 1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea is CCCCC1(F)CC[C@@H](NC(=O)NCc2ccnc(OC(F)F)c2)C1.
What is the InChIKey of 1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea?
The InChIKey is JDDQLQFVFLLRBT-FWJOYPJLSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-2-3-6-17(20)7-4-13(10-17)23-16(24)22-11-12-5-8-21-14(9-12)25-15(18)19/h5,8-9,13,15H,2-4,6-7,10-11H2,1H3,(H2,22,23,24)/t13-,17?/m1/s1.
What are the key properties of 1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea?
1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea has a molecular weight of 359.39 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 168892193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).