5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide

C24H25Cl2FN2O2 — CID 118120754

IUPAC5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(C2CC2)c(CN2[C@@H]3CC[C@H]2CC(Oc2cc(Cl)cc(Cl)c2)C3)cc1F
InChIInChI=1S/C24H25Cl2FN2O2/c25-15-6-16(26)8-19(7-15)31-20-9-17-3-4-18(10-20)29(17)12-14-5-23(27)22(24(28)30)11-21(14)13-1-2-13/h5-8,11,13,17-18,20H,1-4,9-10,12H2,(H2,28,30)/t17-,18+,20?
InChIKeyPJPZLNSZJCAXGK-UFRUDQCGSA-N
MW463.38 g/mol
LogP5.68
Rot. Bonds6

About 5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide

5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide (PubChem CID 118120754) has the molecular formula C24H25Cl2FN2O2 and a molecular weight of 463.38 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide
PubChem CID118120754
Molecular FormulaC24H25Cl2FN2O2
Molecular Weight463.38 g/mol
Exact Mass462.13
IUPAC Name5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(C2CC2)c(CN2[C@@H]3CC[C@H]2CC(Oc2cc(Cl)cc(Cl)c2)C3)cc1F
InChIInChI=1S/C24H25Cl2FN2O2/c25-15-6-16(26)8-19(7-15)31-20-9-17-3-4-18(10-20)29(17)12-14-5-23(27)22(24(28)30)11-21(14)13-1-2-13/h5-8,11,13,17-18,20H,1-4,9-10,12H2,(H2,28,30)/t17-,18+,20?
InChIKeyPJPZLNSZJCAXGK-UFRUDQCGSA-N
XLogP5.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide (CID 118120754) is 5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide is NC(=O)c1cc(C2CC2)c(CN2[C@@H]3CC[C@H]2CC(Oc2cc(Cl)cc(Cl)c2)C3)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide?
The InChIKey is PJPZLNSZJCAXGK-UFRUDQCGSA-N. The full InChI is InChI=1S/C24H25Cl2FN2O2/c25-15-6-16(26)8-19(7-15)31-20-9-17-3-4-18(10-20)29(17)12-14-5-23(27)22(24(28)30)11-21(14)13-1-2-13/h5-8,11,13,17-18,20H,1-4,9-10,12H2,(H2,28,30)/t17-,18+,20?.
What are the key properties of 5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide?
5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide has a molecular weight of 463.38 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(1S,5R)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 118120754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).