3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C25H34F3N3O2 — CID 155552921

IUPAC3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)C(F)(F)F)c1
InChIInChI=1S/C25H34F3N3O2/c26-25(27,28)24(33)30(16-17-5-2-1-3-6-17)11-12-31-21-9-10-22(31)15-20(14-21)18-7-4-8-19(13-18)23(29)32/h4,7-8,13,17,20-22H,1-3,5-6,9-12,14-16H2,(H2,29,32)/t20?,21-,22+
InChIKeyDTZRKUZWZUCVAL-FRIKZZABSA-N
MW465.56 g/mol
LogP4.47
Rot. Bonds7

About 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 155552921) has the molecular formula C25H34F3N3O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID155552921
Molecular FormulaC25H34F3N3O2
Molecular Weight465.56 g/mol
Exact Mass465.26
IUPAC Name3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)C(F)(F)F)c1
InChIInChI=1S/C25H34F3N3O2/c26-25(27,28)24(33)30(16-17-5-2-1-3-6-17)11-12-31-21-9-10-22(31)15-20(14-21)18-7-4-8-19(13-18)23(29)32/h4,7-8,13,17,20-22H,1-3,5-6,9-12,14-16H2,(H2,29,32)/t20?,21-,22+
InChIKeyDTZRKUZWZUCVAL-FRIKZZABSA-N
XLogP4.47
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 155552921) is 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)C(F)(F)F)c1.
What is the InChIKey of 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is DTZRKUZWZUCVAL-FRIKZZABSA-N. The full InChI is InChI=1S/C25H34F3N3O2/c26-25(27,28)24(33)30(16-17-5-2-1-3-6-17)11-12-31-21-9-10-22(31)15-20(14-21)18-7-4-8-19(13-18)23(29)32/h4,7-8,13,17,20-22H,1-3,5-6,9-12,14-16H2,(H2,29,32)/t20?,21-,22+.
What are the key properties of 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 465.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 155552921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).