1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea

C24H25F3N4O — CID 16748127

IUPAC1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(N2CCCCCC2)c(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIInChI=1S/C24H25F3N4O/c25-24(26,27)20-14-17(8-9-22(20)31-12-3-1-2-4-13-31)15-29-23(32)30-21-7-5-6-18-16-28-11-10-19(18)21/h5-11,14,16H,1-4,12-13,15H2,(H2,29,30,32)
InChIKeyWTLWPEYXQUCNTI-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.96
Rot. Bonds4

About 1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea

1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 16748127) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
PubChem CID16748127
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(N2CCCCCC2)c(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIInChI=1S/C24H25F3N4O/c25-24(26,27)20-14-17(8-9-22(20)31-12-3-1-2-4-13-31)15-29-23(32)30-21-7-5-6-18-16-28-11-10-19(18)21/h5-11,14,16H,1-4,12-13,15H2,(H2,29,30,32)
InChIKeyWTLWPEYXQUCNTI-UHFFFAOYSA-N
XLogP5.96
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea (CID 16748127) is 1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea is O=C(NCc1ccc(N2CCCCCC2)c(C(F)(F)F)c1)Nc1cccc2cnccc12.
What is the InChIKey of 1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is WTLWPEYXQUCNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O/c25-24(26,27)20-14-17(8-9-22(20)31-12-3-1-2-4-13-31)15-29-23(32)30-21-7-5-6-18-16-28-11-10-19(18)21/h5-11,14,16H,1-4,12-13,15H2,(H2,29,30,32).
What are the key properties of 1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea has a molecular weight of 442.49 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 16748127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).