1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea

C24H31FN4O — CID 10295053

IUPAC1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea
SMILESCNc1ccc(NC(=O)NC2(CN3CCCC3Cc3ccc(F)cc3)CCC2)cc1
InChIInChI=1S/C24H31FN4O/c1-26-20-9-11-21(12-10-20)27-23(30)28-24(13-3-14-24)17-29-15-2-4-22(29)16-18-5-7-19(25)8-6-18/h5-12,22,26H,2-4,13-17H2,1H3,(H2,27,28,30)
InChIKeyOJFPYIFFOPAMEA-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.62
Rot. Bonds7

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

1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea (PubChem CID 10295053) has the molecular formula C24H31FN4O and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea.

Molecular Properties

Compound Name1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea
PubChem CID10295053
Molecular FormulaC24H31FN4O
Molecular Weight410.54 g/mol
Exact Mass410.25
IUPAC Name1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea
SMILESCNc1ccc(NC(=O)NC2(CN3CCCC3Cc3ccc(F)cc3)CCC2)cc1
InChIInChI=1S/C24H31FN4O/c1-26-20-9-11-21(12-10-20)27-23(30)28-24(13-3-14-24)17-29-15-2-4-22(29)16-18-5-7-19(25)8-6-18/h5-12,22,26H,2-4,13-17H2,1H3,(H2,27,28,30)
InChIKeyOJFPYIFFOPAMEA-UHFFFAOYSA-N
XLogP4.62
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-[4-(methylamino)phenyl]urea?
The IUPAC name of 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea (CID 10295053) is 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea.
What is the SMILES notation for 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea?
The canonical SMILES for 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea is CNc1ccc(NC(=O)NC2(CN3CCCC3Cc3ccc(F)cc3)CCC2)cc1.
What is the InChIKey of 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea?
The InChIKey is OJFPYIFFOPAMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O/c1-26-20-9-11-21(12-10-20)27-23(30)28-24(13-3-14-24)17-29-15-2-4-22(29)16-18-5-7-19(25)8-6-18/h5-12,22,26H,2-4,13-17H2,1H3,(H2,27,28,30).
What are the key properties of 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea?
1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea has a molecular weight of 410.54 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-[4-(methylamino)phenyl]urea is sourced from PubChem (CID 10295053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).