1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea

C23H24F3N5O — CID 16749353

IUPAC1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(C(F)(F)F)c1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C23H24F3N5O/c24-23(25,26)18-11-14(7-10-21(18)31-15-3-1-4-16(31)9-8-15)12-27-22(32)29-19-5-2-6-20-17(19)13-28-30-20/h2,5-7,10-11,13,15-16H,1,3-4,8-9,12H2,(H,28,30)(H2,27,29,32)/t15-,16+
InChIKeyDCSZKXVLNDMKDL-IYBDPMFKSA-N
MW443.47 g/mol
LogP5.42
Rot. Bonds4

About 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea

1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 16749353) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID16749353
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(C(F)(F)F)c1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C23H24F3N5O/c24-23(25,26)18-11-14(7-10-21(18)31-15-3-1-4-16(31)9-8-15)12-27-22(32)29-19-5-2-6-20-17(19)13-28-30-20/h2,5-7,10-11,13,15-16H,1,3-4,8-9,12H2,(H,28,30)(H2,27,29,32)/t15-,16+
InChIKeyDCSZKXVLNDMKDL-IYBDPMFKSA-N
XLogP5.42
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 16749353) is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea is O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(C(F)(F)F)c1)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is DCSZKXVLNDMKDL-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H24F3N5O/c24-23(25,26)18-11-14(7-10-21(18)31-15-3-1-4-16(31)9-8-15)12-27-22(32)29-19-5-2-6-20-17(19)13-28-30-20/h2,5-7,10-11,13,15-16H,1,3-4,8-9,12H2,(H,28,30)(H2,27,29,32)/t15-,16+.
What are the key properties of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 443.47 g/mol, XLogP of 5.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 16749353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).