1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea

C22H24F3N5O — CID 16748249

IUPAC1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2CCCCCC2)cc1C(F)(F)F)Nc1cccc2[nH]ncc12
InChIInChI=1S/C22H24F3N5O/c23-22(24,25)18-12-16(30-10-3-1-2-4-11-30)9-8-15(18)13-26-21(31)28-19-6-5-7-20-17(19)14-27-29-20/h5-9,12,14H,1-4,10-11,13H2,(H,27,29)(H2,26,28,31)
InChIKeyLWRBKRYFALJNHP-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.28
Rot. Bonds4

About 1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea

1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 16748249) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID16748249
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2CCCCCC2)cc1C(F)(F)F)Nc1cccc2[nH]ncc12
InChIInChI=1S/C22H24F3N5O/c23-22(24,25)18-12-16(30-10-3-1-2-4-11-30)9-8-15(18)13-26-21(31)28-19-6-5-7-20-17(19)14-27-29-20/h5-9,12,14H,1-4,10-11,13H2,(H,27,29)(H2,26,28,31)
InChIKeyLWRBKRYFALJNHP-UHFFFAOYSA-N
XLogP5.28
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 16748249) is 1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea is O=C(NCc1ccc(N2CCCCCC2)cc1C(F)(F)F)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is LWRBKRYFALJNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O/c23-22(24,25)18-12-16(30-10-3-1-2-4-11-30)9-8-15(18)13-26-21(31)28-19-6-5-7-20-17(19)14-27-29-20/h5-9,12,14H,1-4,10-11,13H2,(H,27,29)(H2,26,28,31).
What are the key properties of 1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 431.46 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 16748249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).