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

C20H20ClF4N3O2 — CID 156504310

IUPAC3-(3-chloro-4-fluorophenyl)-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(Cl)c1)C1CCc2[nH]c(=O)cc(C(F)(F)F)c21
InChIInChI=1S/C20H20ClF4N3O2/c1-10(2)9-28(19(30)26-11-3-4-14(22)13(21)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)
InChIKeyZMBBOGVDLFILGU-UHFFFAOYSA-N
MW445.84 g/mol
LogP5.36
Rot. Bonds4

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

3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea (PubChem CID 156504310) has the molecular formula C20H20ClF4N3O2 and a molecular weight of 445.84 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea
PubChem CID156504310
Molecular FormulaC20H20ClF4N3O2
Molecular Weight445.84 g/mol
Exact Mass445.12
IUPAC Name3-(3-chloro-4-fluorophenyl)-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(Cl)c1)C1CCc2[nH]c(=O)cc(C(F)(F)F)c21
InChIInChI=1S/C20H20ClF4N3O2/c1-10(2)9-28(19(30)26-11-3-4-14(22)13(21)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)
InChIKeyZMBBOGVDLFILGU-UHFFFAOYSA-N
XLogP5.36
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.84
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea
CID 156504626
3-(3-chloro-4-fluorophenyl)-1-ethyl-1-[(1R)-6-oxo-2,3,4,5,7,8,9,10-octahydro-1H-phenanthridin-1-yl]urea
CID 156504364
3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-(5-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]isoquinolin-11-yl)urea
CID 156504250
3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-1-methylurea
CID 156504580
3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
CID 156504883
3-(3-chloro-4-fluorophenyl)-1-[(1R)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-ethylurea
CID 156504390
3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea
CID 7072990
3-(3-cyano-4-fluorophenyl)-1-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
CID 156504581
1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea
CID 156504452
3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
CID 156504749
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
2-[acetyl(2-methylpropyl)amino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 113158932

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea (CID 156504310) is 3-(3-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-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(Cl)c1)C1CCc2[nH]c(=O)cc(C(F)(F)F)c21.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea?
The InChIKey is ZMBBOGVDLFILGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF4N3O2/c1-10(2)9-28(19(30)26-11-3-4-14(22)13(21)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-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea?
3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea has a molecular weight of 445.84 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea is sourced from PubChem (CID 156504310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).