N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide

C31H38F3N5O2 — CID 46837553

IUPACN-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)COc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H38F3N5O2/c1-20(2)30-37-36-21(3)39(30)26-17-24-13-14-25(18-26)38(24)16-15-28(22-9-11-23(12-10-22)31(32,33)34)35-29(40)19-41-27-7-5-4-6-8-27/h4-12,20,24-26,28H,13-19H2,1-3H3,(H,35,40)/t24-,25+,26?,28-/m0/s1
InChIKeyWPMFDRILQMCTSY-BXGNMYTQSA-N
MW569.67 g/mol
LogP6.22
Rot. Bonds10

About N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide

N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide (PubChem CID 46837553) has the molecular formula C31H38F3N5O2 and a molecular weight of 569.67 g/mol. Its IUPAC name is N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide
PubChem CID46837553
Molecular FormulaC31H38F3N5O2
Molecular Weight569.67 g/mol
Exact Mass569.30
IUPAC NameN-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)COc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H38F3N5O2/c1-20(2)30-37-36-21(3)39(30)26-17-24-13-14-25(18-26)38(24)16-15-28(22-9-11-23(12-10-22)31(32,33)34)35-29(40)19-41-27-7-5-4-6-8-27/h4-12,20,24-26,28H,13-19H2,1-3H3,(H,35,40)/t24-,25+,26?,28-/m0/s1
InChIKeyWPMFDRILQMCTSY-BXGNMYTQSA-N
XLogP6.22
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide?
The IUPAC name of N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide (CID 46837553) is N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide?
The canonical SMILES for N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide is Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)COc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide?
The InChIKey is WPMFDRILQMCTSY-BXGNMYTQSA-N. The full InChI is InChI=1S/C31H38F3N5O2/c1-20(2)30-37-36-21(3)39(30)26-17-24-13-14-25(18-26)38(24)16-15-28(22-9-11-23(12-10-22)31(32,33)34)35-29(40)19-41-27-7-5-4-6-8-27/h4-12,20,24-26,28H,13-19H2,1-3H3,(H,35,40)/t24-,25+,26?,28-/m0/s1.
What are the key properties of N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide?
N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide has a molecular weight of 569.67 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[4-(trifluoromethyl)phenyl]propyl]-2-phenoxyacetamide is sourced from PubChem (CID 46837553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).