1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea

C26H34FN3O — CID 10180662

IUPAC1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea
SMILESCC(C)c1cccc(NC(=O)NC2(CN3CCCC3Cc3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C26H34FN3O/c1-19(2)21-6-3-7-23(17-21)28-25(31)29-26(13-5-14-26)18-30-15-4-8-24(30)16-20-9-11-22(27)12-10-20/h3,6-7,9-12,17,19,24H,4-5,8,13-16,18H2,1-2H3,(H2,28,29,31)
InChIKeyMSDGRURQKSGUOU-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.70
Rot. Bonds7

About 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea

1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea (PubChem CID 10180662) has the molecular formula C26H34FN3O and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea
PubChem CID10180662
Molecular FormulaC26H34FN3O
Molecular Weight423.58 g/mol
Exact Mass423.27
IUPAC Name1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea
SMILESCC(C)c1cccc(NC(=O)NC2(CN3CCCC3Cc3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C26H34FN3O/c1-19(2)21-6-3-7-23(17-21)28-25(31)29-26(13-5-14-26)18-30-15-4-8-24(30)16-20-9-11-22(27)12-10-20/h3,6-7,9-12,17,19,24H,4-5,8,13-16,18H2,1-2H3,(H2,28,29,31)
InChIKeyMSDGRURQKSGUOU-UHFFFAOYSA-N
XLogP5.70
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea?
The IUPAC name of 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea (CID 10180662) is 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea is CC(C)c1cccc(NC(=O)NC2(CN3CCCC3Cc3ccc(F)cc3)CCC2)c1.
What is the InChIKey of 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea?
The InChIKey is MSDGRURQKSGUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O/c1-19(2)21-6-3-7-23(17-21)28-25(31)29-26(13-5-14-26)18-30-15-4-8-24(30)16-20-9-11-22(27)12-10-20/h3,6-7,9-12,17,19,24H,4-5,8,13-16,18H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea?
1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea has a molecular weight of 423.58 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea is sourced from PubChem (CID 10180662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).