1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea

C20H22F3N3O2 — CID 98109999

IUPAC1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccco1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)17-5-1-2-6-18(17)25-19(27)24-13-10-14-7-8-15(11-13)26(14)12-16-4-3-9-28-16/h1-6,9,13-15H,7-8,10-12H2,(H2,24,25,27)/t14-,15-/m0/s1
InChIKeyHKKNNABIIQJWPY-GJZGRUSLSA-N
MW393.41 g/mol
LogP4.62
Rot. Bonds4

About 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 98109999) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID98109999
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccco1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)17-5-1-2-6-18(17)25-19(27)24-13-10-14-7-8-15(11-13)26(14)12-16-4-3-9-28-16/h1-6,9,13-15H,7-8,10-12H2,(H2,24,25,27)/t14-,15-/m0/s1
InChIKeyHKKNNABIIQJWPY-GJZGRUSLSA-N
XLogP4.62
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
CID 98110019
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyphenyl)urea
CID 3217823
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea
CID 1460967
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3217270
1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 1461381
1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 98110338
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217845
1-(2,6-dimethylphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 6421283
1-(3-fluorophenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217300
1-[(1S,5R)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylsulfanylphenyl)urea
CID 1460946
1-(4-ethoxyphenyl)-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1467063
N-[(1R,5R)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide
CID 56679119

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 98109999) is 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccco1.
What is the InChIKey of 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is HKKNNABIIQJWPY-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c21-20(22,23)17-5-1-2-6-18(17)25-19(27)24-13-10-14-7-8-15(11-13)26(14)12-16-4-3-9-28-16/h1-6,9,13-15H,7-8,10-12H2,(H2,24,25,27)/t14-,15-/m0/s1.
What are the key properties of 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 393.41 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 98109999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).