2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

C24H32F3N3O3 — CID 126736609

IUPAC2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NCC1C[C@H]3CC[C@@H](C1)N3CC(=O)NC1(C(F)(F)F)CC1)CCCC2
InChIInChI=1S/C24H32F3N3O3/c1-14-21(18-4-2-3-5-19(18)33-14)22(32)28-12-15-10-16-6-7-17(11-15)30(16)13-20(31)29-23(8-9-23)24(25,26)27/h15-17H,2-13H2,1H3,(H,28,32)(H,29,31)/t15?,16-,17+
InChIKeyCHEYBTNYBNCONL-ALOPSCKCSA-N
MW467.53 g/mol
LogP3.65
Rot. Bonds6

About 2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide (PubChem CID 126736609) has the molecular formula C24H32F3N3O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
PubChem CID126736609
Molecular FormulaC24H32F3N3O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Name2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NCC1C[C@H]3CC[C@@H](C1)N3CC(=O)NC1(C(F)(F)F)CC1)CCCC2
InChIInChI=1S/C24H32F3N3O3/c1-14-21(18-4-2-3-5-19(18)33-14)22(32)28-12-15-10-16-6-7-17(11-15)30(16)13-20(31)29-23(8-9-23)24(25,26)27/h15-17H,2-13H2,1H3,(H,28,32)(H,29,31)/t15?,16-,17+
InChIKeyCHEYBTNYBNCONL-ALOPSCKCSA-N
XLogP3.65
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The IUPAC name of 2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide (CID 126736609) is 2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)NCC1C[C@H]3CC[C@@H](C1)N3CC(=O)NC1(C(F)(F)F)CC1)CCCC2.
What is the InChIKey of 2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The InChIKey is CHEYBTNYBNCONL-ALOPSCKCSA-N. The full InChI is InChI=1S/C24H32F3N3O3/c1-14-21(18-4-2-3-5-19(18)33-14)22(32)28-12-15-10-16-6-7-17(11-15)30(16)13-20(31)29-23(8-9-23)24(25,26)27/h15-17H,2-13H2,1H3,(H,28,32)(H,29,31)/t15?,16-,17+.
What are the key properties of 2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(1S,5R)-8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126736609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).