3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide

C18H21ClF3N3O2 — CID 647120

IUPAC3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H21ClF3N3O2/c1-10(26)23-12-7-13-3-2-4-14(8-12)25(13)17(27)24-11-5-6-16(19)15(9-11)18(20,21)22/h5-6,9,12-14H,2-4,7-8H2,1H3,(H,23,26)(H,24,27)
InChIKeyOWBWYJOKGKPNOZ-UHFFFAOYSA-N
MW403.83 g/mol
LogP4.41
Rot. Bonds2

About 3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide

3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 647120) has the molecular formula C18H21ClF3N3O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is 3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide
PubChem CID647120
Molecular FormulaC18H21ClF3N3O2
Molecular Weight403.83 g/mol
Exact Mass403.13
IUPAC Name3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H21ClF3N3O2/c1-10(26)23-12-7-13-3-2-4-14(8-12)25(13)17(27)24-11-5-6-16(19)15(9-11)18(20,21)22/h5-6,9,12-14H,2-4,7-8H2,1H3,(H,23,26)(H,24,27)
InChIKeyOWBWYJOKGKPNOZ-UHFFFAOYSA-N
XLogP4.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The IUPAC name of 3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 647120) is 3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide.
What is the SMILES notation for 3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The canonical SMILES for 3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide is CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The InChIKey is OWBWYJOKGKPNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O2/c1-10(26)23-12-7-13-3-2-4-14(8-12)25(13)17(27)24-11-5-6-16(19)15(9-11)18(20,21)22/h5-6,9,12-14H,2-4,7-8H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide?
3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 403.83 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 647120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).