3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide

C28H39F2N5O — CID 71008131

IUPAC3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNC(=O)C1CC(F)(F)C1)c1ccccc1
InChIInChI=1S/C28H39F2N5O/c1-18(2)26-33-32-19(3)35(26)25-13-23-9-10-24(14-25)34(23)12-11-21(20-7-5-4-6-8-20)17-31-27(36)22-15-28(29,30)16-22/h4-8,18,21-25H,9-17H2,1-3H3,(H,31,36)/t21?,23-,24+,25?
InChIKeyHNEVUKSNXKOLCI-AABVNVKOSA-N
MW499.65 g/mol
LogP5.21
Rot. Bonds9

About 3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide

3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide (PubChem CID 71008131) has the molecular formula C28H39F2N5O and a molecular weight of 499.65 g/mol. Its IUPAC name is 3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide
PubChem CID71008131
Molecular FormulaC28H39F2N5O
Molecular Weight499.65 g/mol
Exact Mass499.31
IUPAC Name3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNC(=O)C1CC(F)(F)C1)c1ccccc1
InChIInChI=1S/C28H39F2N5O/c1-18(2)26-33-32-19(3)35(26)25-13-23-9-10-24(14-25)34(23)12-11-21(20-7-5-4-6-8-20)17-31-27(36)22-15-28(29,30)16-22/h4-8,18,21-25H,9-17H2,1-3H3,(H,31,36)/t21?,23-,24+,25?
InChIKeyHNEVUKSNXKOLCI-AABVNVKOSA-N
XLogP5.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide (CID 71008131) is 3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide is Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNC(=O)C1CC(F)(F)C1)c1ccccc1.
What is the InChIKey of 3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide?
The InChIKey is HNEVUKSNXKOLCI-AABVNVKOSA-N. The full InChI is InChI=1S/C28H39F2N5O/c1-18(2)26-33-32-19(3)35(26)25-13-23-9-10-24(14-25)34(23)12-11-21(20-7-5-4-6-8-20)17-31-27(36)22-15-28(29,30)16-22/h4-8,18,21-25H,9-17H2,1-3H3,(H,31,36)/t21?,23-,24+,25?.
What are the key properties of 3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide?
3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide has a molecular weight of 499.65 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 71008131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).