1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea

C25H26F3N3O — CID 10741820

IUPAC1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea
SMILESO=C(Nc1c(F)cc(F)cc1F)N(Cc1ccc(-n2cccc2)cc1)C1CCCCCC1
InChIInChI=1S/C25H26F3N3O/c26-19-15-22(27)24(23(28)16-19)29-25(32)31(21-7-3-1-2-4-8-21)17-18-9-11-20(12-10-18)30-13-5-6-14-30/h5-6,9-16,21H,1-4,7-8,17H2,(H,29,32)
InChIKeySFQNEDKFLSSTOV-UHFFFAOYSA-N
MW441.50 g/mol
LogP6.65
Rot. Bonds5

About 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea

1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea (PubChem CID 10741820) has the molecular formula C25H26F3N3O and a molecular weight of 441.50 g/mol. Its IUPAC name is 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea
PubChem CID10741820
Molecular FormulaC25H26F3N3O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea
SMILESO=C(Nc1c(F)cc(F)cc1F)N(Cc1ccc(-n2cccc2)cc1)C1CCCCCC1
InChIInChI=1S/C25H26F3N3O/c26-19-15-22(27)24(23(28)16-19)29-25(32)31(21-7-3-1-2-4-8-21)17-18-9-11-20(12-10-18)30-13-5-6-14-30/h5-6,9-16,21H,1-4,7-8,17H2,(H,29,32)
InChIKeySFQNEDKFLSSTOV-UHFFFAOYSA-N
XLogP6.65
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea (CID 10741820) is 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea is O=C(Nc1c(F)cc(F)cc1F)N(Cc1ccc(-n2cccc2)cc1)C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea?
The InChIKey is SFQNEDKFLSSTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O/c26-19-15-22(27)24(23(28)16-19)29-25(32)31(21-7-3-1-2-4-8-21)17-18-9-11-20(12-10-18)30-13-5-6-14-30/h5-6,9-16,21H,1-4,7-8,17H2,(H,29,32).
What are the key properties of 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea?
1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea has a molecular weight of 441.50 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[(4-pyrrol-1-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea is sourced from PubChem (CID 10741820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).