1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea

C23H27F2N3O — CID 1467044

IUPAC1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCc1ccc(CN2[C@@H]3CCC[C@H]2CC(NC(=O)Nc2ccc(F)cc2F)C3)cc1
InChIInChI=1S/C23H27F2N3O/c1-15-5-7-16(8-6-15)14-28-19-3-2-4-20(28)13-18(12-19)26-23(29)27-22-10-9-17(24)11-21(22)25/h5-11,18-20H,2-4,12-14H2,1H3,(H2,26,27,29)/t18?,19-,20+
InChIKeyFAQKJWARDOACOQ-IHWFROFDSA-N
MW399.49 g/mol
LogP4.98
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 1467044) has the molecular formula C23H27F2N3O and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID1467044
Molecular FormulaC23H27F2N3O
Molecular Weight399.49 g/mol
Exact Mass399.21
IUPAC Name1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCc1ccc(CN2[C@@H]3CCC[C@H]2CC(NC(=O)Nc2ccc(F)cc2F)C3)cc1
InChIInChI=1S/C23H27F2N3O/c1-15-5-7-16(8-6-15)14-28-19-3-2-4-20(28)13-18(12-19)26-23(29)27-22-10-9-17(24)11-21(22)25/h5-11,18-20H,2-4,12-14H2,1H3,(H2,26,27,29)/t18?,19-,20+
InChIKeyFAQKJWARDOACOQ-IHWFROFDSA-N
XLogP4.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 7402590
1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 43813919
1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea
CID 98110191
1-(2,4-difluorophenyl)-3-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 6928627
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3217270
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea
CID 3217240
N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 43813930
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 1460523
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methylphenyl)urea
CID 3217177
3-methyl-N-[(1S,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467036
1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217267

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 1467044) is 1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea is Cc1ccc(CN2[C@@H]3CCC[C@H]2CC(NC(=O)Nc2ccc(F)cc2F)C3)cc1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is FAQKJWARDOACOQ-IHWFROFDSA-N. The full InChI is InChI=1S/C23H27F2N3O/c1-15-5-7-16(8-6-15)14-28-19-3-2-4-20(28)13-18(12-19)26-23(29)27-22-10-9-17(24)11-21(22)25/h5-11,18-20H,2-4,12-14H2,1H3,(H2,26,27,29)/t18?,19-,20+.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 399.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 1467044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).