N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C27H35F2N5O — CID 176954031

IUPACN-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1nnc(C)n1C1CC23CCC(C12)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C27H35F2N5O/c1-17-31-32-18(2)34(17)23-16-26-12-10-22(24(23)26)33(26)15-11-21(19-6-4-3-5-7-19)30-25(35)20-8-13-27(28,29)14-9-20/h3-7,20-24H,8-16H2,1-2H3,(H,30,35)/t21-,22?,23?,24?,26?/m0/s1
InChIKeyABAFVWFTZIDXPR-WSHMSRCKSA-N
MW483.61 g/mol
LogP4.75
Rot. Bonds7

About N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 176954031) has the molecular formula C27H35F2N5O and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID176954031
Molecular FormulaC27H35F2N5O
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC NameN-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1nnc(C)n1C1CC23CCC(C12)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C27H35F2N5O/c1-17-31-32-18(2)34(17)23-16-26-12-10-22(24(23)26)33(26)15-11-21(19-6-4-3-5-7-19)30-25(35)20-8-13-27(28,29)14-9-20/h3-7,20-24H,8-16H2,1-2H3,(H,30,35)/t21-,22?,23?,24?,26?/m0/s1
InChIKeyABAFVWFTZIDXPR-WSHMSRCKSA-N
XLogP4.75
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Related Compounds

4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;phosphoric acid
CID 56925094
4,4-difluoro-N-[1-phenyl-3-[3-[3-propan-2-yl-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide
CID 25256536
4,4-difluoro-N-[(1S)-3-[(3R)-7-methyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 162554627
2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 58275882
2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 58275905
ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
CID 10131981
N-[3,3-dideuterio-3-[3-[3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;4,4-difluoro-N-[3-[3-[3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;2,2,3,3,5,5,6,6-octadeuterio-N-[3,3-dideuterio-3-[3-[3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-[3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 158717711
N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827681
N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 73211386
N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide
CID 143243544
N-[(1S)-3-(2',4'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827727
3,3-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide
CID 44565038

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 176954031) is N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is Cc1nnc(C)n1C1CC23CCC(C12)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is ABAFVWFTZIDXPR-WSHMSRCKSA-N. The full InChI is InChI=1S/C27H35F2N5O/c1-17-31-32-18(2)34(17)23-16-26-12-10-22(24(23)26)33(26)15-11-21(19-6-4-3-5-7-19)30-25(35)20-8-13-27(28,29)14-9-20/h3-7,20-24H,8-16H2,1-2H3,(H,30,35)/t21-,22?,23?,24?,26?/m0/s1.
What are the key properties of N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 483.61 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 176954031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).