1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea

C37H49F2N3O2 — CID 19960592

IUPAC1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea
SMILESCN(C)c1ccc(C2(CNC(=O)Nc3c(F)cc(F)cc3CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CCCC2)cc1
InChIInChI=1S/C37H49F2N3O2/c1-35(2,3)29-19-24(20-30(33(29)43)36(4,5)6)11-12-25-21-27(38)22-31(39)32(25)41-34(44)40-23-37(17-9-10-18-37)26-13-15-28(16-14-26)42(7)8/h13-16,19-22,43H,9-12,17-18,23H2,1-8H3,(H2,40,41,44)
InChIKeyFXICROOBKMDVLP-UHFFFAOYSA-N
MW605.81 g/mol
LogP8.75
Rot. Bonds8

About 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea (PubChem CID 19960592) has the molecular formula C37H49F2N3O2 and a molecular weight of 605.81 g/mol. Its IUPAC name is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea
PubChem CID19960592
Molecular FormulaC37H49F2N3O2
Molecular Weight605.81 g/mol
Exact Mass605.38
IUPAC Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea
SMILESCN(C)c1ccc(C2(CNC(=O)Nc3c(F)cc(F)cc3CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CCCC2)cc1
InChIInChI=1S/C37H49F2N3O2/c1-35(2,3)29-19-24(20-30(33(29)43)36(4,5)6)11-12-25-21-27(38)22-31(39)32(25)41-34(44)40-23-37(17-9-10-18-37)26-13-15-28(16-14-26)42(7)8/h13-16,19-22,43H,9-12,17-18,23H2,1-8H3,(H2,40,41,44)
InChIKeyFXICROOBKMDVLP-UHFFFAOYSA-N
XLogP8.75
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.81
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea?
The IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea (CID 19960592) is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea.
What is the SMILES notation for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea?
The canonical SMILES for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea is CN(C)c1ccc(C2(CNC(=O)Nc3c(F)cc(F)cc3CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CCCC2)cc1.
What is the InChIKey of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea?
The InChIKey is FXICROOBKMDVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F2N3O2/c1-35(2,3)29-19-24(20-30(33(29)43)36(4,5)6)11-12-25-21-27(38)22-31(39)32(25)41-34(44)40-23-37(17-9-10-18-37)26-13-15-28(16-14-26)42(7)8/h13-16,19-22,43H,9-12,17-18,23H2,1-8H3,(H2,40,41,44).
What are the key properties of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea?
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea has a molecular weight of 605.81 g/mol, XLogP of 8.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea is sourced from PubChem (CID 19960592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).