1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate

C27H31F2N3O3 — CID 90046741

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OC1CN2CCC1CC2)c1ccc(-c2ccc(C(=O)N3CC(F)(F)C3)cc2)cc1
InChIInChI=1S/C27H31F2N3O3/c1-26(2,30-25(34)35-23-15-31-13-11-20(23)12-14-31)22-9-7-19(8-10-22)18-3-5-21(6-4-18)24(33)32-16-27(28,29)17-32/h3-10,20,23H,11-17H2,1-2H3,(H,30,34)
InChIKeyKMYUHZAVMBXFSB-UHFFFAOYSA-N
MW483.56 g/mol
LogP4.50
Rot. Bonds5

About 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate (PubChem CID 90046741) has the molecular formula C27H31F2N3O3 and a molecular weight of 483.56 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate
PubChem CID90046741
Molecular FormulaC27H31F2N3O3
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OC1CN2CCC1CC2)c1ccc(-c2ccc(C(=O)N3CC(F)(F)C3)cc2)cc1
InChIInChI=1S/C27H31F2N3O3/c1-26(2,30-25(34)35-23-15-31-13-11-20(23)12-14-31)22-9-7-19(8-10-22)18-3-5-21(6-4-18)24(33)32-16-27(28,29)17-32/h3-10,20,23H,11-17H2,1-2H3,(H,30,34)
InChIKeyKMYUHZAVMBXFSB-UHFFFAOYSA-N
XLogP4.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate (CID 90046741) is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate is CC(C)(NC(=O)OC1CN2CCC1CC2)c1ccc(-c2ccc(C(=O)N3CC(F)(F)C3)cc2)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate?
The InChIKey is KMYUHZAVMBXFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O3/c1-26(2,30-25(34)35-23-15-31-13-11-20(23)12-14-31)22-9-7-19(8-10-22)18-3-5-21(6-4-18)24(33)32-16-27(28,29)17-32/h3-10,20,23H,11-17H2,1-2H3,(H,30,34).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate has a molecular weight of 483.56 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 90046741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).