2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide

C19H27BrF3NO — CID 98671655

IUPAC2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide
SMILESO=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C19H27BrF3NO/c20-18-8-12-4-13(9-18)7-17(6-12,11-18)10-16(25)24-15-3-1-2-14(5-15)19(21,22)23/h12-15H,1-11H2,(H,24,25)/t12-,13-,14+,15-,17?,18?/m1/s1
InChIKeyTYSBSPPWMGVOLY-JGKCQHDJSA-N
MW422.33 g/mol
LogP5.35
Rot. Bonds3

About 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide

2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide (PubChem CID 98671655) has the molecular formula C19H27BrF3NO and a molecular weight of 422.33 g/mol. Its IUPAC name is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide
PubChem CID98671655
Molecular FormulaC19H27BrF3NO
Molecular Weight422.33 g/mol
Exact Mass421.12
IUPAC Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide
SMILESO=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C19H27BrF3NO/c20-18-8-12-4-13(9-18)7-17(6-12,11-18)10-16(25)24-15-3-1-2-14(5-15)19(21,22)23/h12-15H,1-11H2,(H,24,25)/t12-,13-,14+,15-,17?,18?/m1/s1
InChIKeyTYSBSPPWMGVOLY-JGKCQHDJSA-N
XLogP5.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide?
The IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide (CID 98671655) is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide.
What is the SMILES notation for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide?
The canonical SMILES for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide is O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N[C@@H]1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide?
The InChIKey is TYSBSPPWMGVOLY-JGKCQHDJSA-N. The full InChI is InChI=1S/C19H27BrF3NO/c20-18-8-12-4-13(9-18)7-17(6-12,11-18)10-16(25)24-15-3-1-2-14(5-15)19(21,22)23/h12-15H,1-11H2,(H,24,25)/t12-,13-,14+,15-,17?,18?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide?
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide has a molecular weight of 422.33 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetamide is sourced from PubChem (CID 98671655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).