1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea

C26H27F2N3O2 — CID 134801120

IUPAC1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCOc1ccc(F)cc1-c1ccc(CN2CCC(NC(=O)Nc3ccc(C)c(F)c3)C2)cc1
InChIInChI=1S/C26H27F2N3O2/c1-17-3-9-21(14-24(17)28)29-26(32)30-22-11-12-31(16-22)15-18-4-6-19(7-5-18)23-13-20(27)8-10-25(23)33-2/h3-10,13-14,22H,11-12,15-16H2,1-2H3,(H2,29,30,32)
InChIKeyKJYVGWCUOUUBRA-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.34
Rot. Bonds6

About 1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea

1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 134801120) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
PubChem CID134801120
Molecular FormulaC26H27F2N3O2
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCOc1ccc(F)cc1-c1ccc(CN2CCC(NC(=O)Nc3ccc(C)c(F)c3)C2)cc1
InChIInChI=1S/C26H27F2N3O2/c1-17-3-9-21(14-24(17)28)29-26(32)30-22-11-12-31(16-22)15-18-4-6-19(7-5-18)23-13-20(27)8-10-25(23)33-2/h3-10,13-14,22H,11-12,15-16H2,1-2H3,(H2,29,30,32)
InChIKeyKJYVGWCUOUUBRA-UHFFFAOYSA-N
XLogP5.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea?
The IUPAC name of 1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea (CID 134801120) is 1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea is COc1ccc(F)cc1-c1ccc(CN2CCC(NC(=O)Nc3ccc(C)c(F)c3)C2)cc1.
What is the InChIKey of 1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is KJYVGWCUOUUBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O2/c1-17-3-9-21(14-24(17)28)29-26(32)30-22-11-12-31(16-22)15-18-4-6-19(7-5-18)23-13-20(27)8-10-25(23)33-2/h3-10,13-14,22H,11-12,15-16H2,1-2H3,(H2,29,30,32).
What are the key properties of 1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea?
1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 451.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 134801120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).