3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea

C20H20F5N3O2 — CID 156504401

IUPAC3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea
SMILESCC(C)CN(C(=O)Nc1ccc(F)c(F)c1)C1CCc2[nH]c(=O)cc(C(F)(F)F)c21
InChIInChI=1S/C20H20F5N3O2/c1-10(2)9-28(19(30)26-11-3-4-13(21)14(22)7-11)16-6-5-15-18(16)12(20(23,24)25)8-17(29)27-15/h3-4,7-8,10,16H,5-6,9H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyGVPGTAHGJZMEKW-UHFFFAOYSA-N
MW429.39 g/mol
LogP4.85
Rot. Bonds4

About 3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea

3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea (PubChem CID 156504401) has the molecular formula C20H20F5N3O2 and a molecular weight of 429.39 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea
PubChem CID156504401
Molecular FormulaC20H20F5N3O2
Molecular Weight429.39 g/mol
Exact Mass429.15
IUPAC Name3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea
SMILESCC(C)CN(C(=O)Nc1ccc(F)c(F)c1)C1CCc2[nH]c(=O)cc(C(F)(F)F)c21
InChIInChI=1S/C20H20F5N3O2/c1-10(2)9-28(19(30)26-11-3-4-13(21)14(22)7-11)16-6-5-15-18(16)12(20(23,24)25)8-17(29)27-15/h3-4,7-8,10,16H,5-6,9H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyGVPGTAHGJZMEKW-UHFFFAOYSA-N
XLogP4.85
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea?
The IUPAC name of 3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea (CID 156504401) is 3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea is CC(C)CN(C(=O)Nc1ccc(F)c(F)c1)C1CCc2[nH]c(=O)cc(C(F)(F)F)c21.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea?
The InChIKey is GVPGTAHGJZMEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N3O2/c1-10(2)9-28(19(30)26-11-3-4-13(21)14(22)7-11)16-6-5-15-18(16)12(20(23,24)25)8-17(29)27-15/h3-4,7-8,10,16H,5-6,9H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea?
3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea has a molecular weight of 429.39 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea is sourced from PubChem (CID 156504401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).