1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C27H32F3N3O2 — CID 42704852

IUPAC1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(Cc2ccccc2)NC(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C27H32F3N3O2/c1-25(2)14-21-15-26(3,16-25)17-33(21)23(34)22(12-18-8-5-4-6-9-18)32-24(35)31-20-11-7-10-19(13-20)27(28,29)30/h4-11,13,21-22H,12,14-17H2,1-3H3,(H2,31,32,35)
InChIKeyWFIKZXSYZSBFNE-UHFFFAOYSA-N
MW487.57 g/mol
LogP5.87
Rot. Bonds5

About 1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42704852) has the molecular formula C27H32F3N3O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID42704852
Molecular FormulaC27H32F3N3O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(Cc2ccccc2)NC(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C27H32F3N3O2/c1-25(2)14-21-15-26(3,16-25)17-33(21)23(34)22(12-18-8-5-4-6-9-18)32-24(35)31-20-11-7-10-19(13-20)27(28,29)30/h4-11,13,21-22H,12,14-17H2,1-3H3,(H2,31,32,35)
InChIKeyWFIKZXSYZSBFNE-UHFFFAOYSA-N
XLogP5.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate
CID 6264442
N-(3-hydroxyphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108895826
(2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 142087149
3-phenyl-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 3986081
2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 60949764
N-[1-oxo-3-phenyl-1-[3-(trifluoromethyl)anilino]propan-2-yl]furan-2-carboxamide
CID 112762822
3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid
CID 22952127
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 42702037
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 98419082
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
(2R)-4-methyl-2-[[(2R)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
CID 27209117

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 42704852) is 1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is CC1(C)CC2CC(C)(CN2C(=O)C(Cc2ccccc2)NC(=O)Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is WFIKZXSYZSBFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O2/c1-25(2)14-21-15-26(3,16-25)17-33(21)23(34)22(12-18-8-5-4-6-9-18)32-24(35)31-20-11-7-10-19(13-20)27(28,29)30/h4-11,13,21-22H,12,14-17H2,1-3H3,(H2,31,32,35).
What are the key properties of 1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 487.57 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42704852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).