8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid

C22H24F4N2O4S — CID 69438251

IUPAC8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)N(CC1CC2CCC(C1)N2)c1sccc1Cc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O2S.C2HF3O2/c21-16-3-1-13(2-4-16)9-15-7-8-26-19(15)23(20(24)25)12-14-10-17-5-6-18(11-14)22-17;3-2(4,5)1(6)7/h1-4,7-8,14,17-18,22H,5-6,9-12H2,(H,24,25);(H,6,7)
InChIKeyFDKYSNOCUOMJNG-UHFFFAOYSA-N
MW488.50 g/mol
LogP5.13
Rot. Bonds5

About 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid

8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 69438251) has the molecular formula C22H24F4N2O4S and a molecular weight of 488.50 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
PubChem CID69438251
Molecular FormulaC22H24F4N2O4S
Molecular Weight488.50 g/mol
Exact Mass488.14
IUPAC Name8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)N(CC1CC2CCC(C1)N2)c1sccc1Cc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O2S.C2HF3O2/c21-16-3-1-13(2-4-16)9-15-7-8-26-19(15)23(20(24)25)12-14-10-17-5-6-18(11-14)22-17;3-2(4,5)1(6)7/h1-4,7-8,14,17-18,22H,5-6,9-12H2,(H,24,25);(H,6,7)
InChIKeyFDKYSNOCUOMJNG-UHFFFAOYSA-N
XLogP5.13
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (CID 69438251) is 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)N(CC1CC2CCC(C1)N2)c1sccc1Cc1ccc(F)cc1.
What is the InChIKey of 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FDKYSNOCUOMJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2S.C2HF3O2/c21-16-3-1-13(2-4-16)9-15-7-8-26-19(15)23(20(24)25)12-14-10-17-5-6-18(11-14)22-17;3-2(4,5)1(6)7/h1-4,7-8,14,17-18,22H,5-6,9-12H2,(H,24,25);(H,6,7).
What are the key properties of 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 488.50 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]octan-3-ylmethyl-[3-[(4-fluorophenyl)methyl]thiophen-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69438251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).