1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea

C19H26F3N3O — CID 1461381

IUPAC1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCN1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1C(F)(F)F)C2
InChIInChI=1S/C19H26F3N3O/c1-2-10-25-14-6-5-7-15(25)12-13(11-14)23-18(26)24-17-9-4-3-8-16(17)19(20,21)22/h3-4,8-9,13-15H,2,5-7,10-12H2,1H3,(H2,23,24,26)/t13?,14-,15+
InChIKeyKIDOFKNTYRTJQS-GOOCMWNKSA-N
MW369.43 g/mol
LogP4.62
Rot. Bonds4

About 1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 1461381) has the molecular formula C19H26F3N3O and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID1461381
Molecular FormulaC19H26F3N3O
Molecular Weight369.43 g/mol
Exact Mass369.20
IUPAC Name1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCN1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1C(F)(F)F)C2
InChIInChI=1S/C19H26F3N3O/c1-2-10-25-14-6-5-7-15(25)12-13(11-14)23-18(26)24-17-9-4-3-8-16(17)19(20,21)22/h3-4,8-9,13-15H,2,5-7,10-12H2,1H3,(H2,23,24,26)/t13?,14-,15+
InChIKeyKIDOFKNTYRTJQS-GOOCMWNKSA-N
XLogP4.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461532
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3217270
1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 98110338
1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride
CID 175654352
1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 98109999
1-(3-methylcyclohexyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 47031918
1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3354769
1-[1-(2-methoxyethyl)piperidin-4-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 51093545
4-tert-butyl-N-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 3217980
1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 51102219
1-(4-oxocyclohexyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61314248
(E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide
CID 7403091

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 1461381) is 1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea is CCCN1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1C(F)(F)F)C2.
What is the InChIKey of 1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is KIDOFKNTYRTJQS-GOOCMWNKSA-N. The full InChI is InChI=1S/C19H26F3N3O/c1-2-10-25-14-6-5-7-15(25)12-13(11-14)23-18(26)24-17-9-4-3-8-16(17)19(20,21)22/h3-4,8-9,13-15H,2,5-7,10-12H2,1H3,(H2,23,24,26)/t13?,14-,15+.
What are the key properties of 1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 369.43 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 1461381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).