[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid

C22H25F3N2O4S — CID 69276513

IUPAC[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N(CC2C[C@H]3CC[C@@H](C2)N3)C(=O)O)c(-c2ccsc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O2S.C2HF3O2/c1-13-2-5-19(18(8-13)15-6-7-25-12-15)22(20(23)24)11-14-9-16-3-4-17(10-14)21-16;3-2(4,5)1(6)7/h2,5-8,12,14,16-17,21H,3-4,9-11H2,1H3,(H,23,24);(H,6,7)/t14?,16-,17+;
InChIKeyIPHPCRCZSMYWOK-RJSVUZIBSA-N
MW470.51 g/mol
LogP5.37
Rot. Bonds4

About [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid

[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 69276513) has the molecular formula C22H25F3N2O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid
PubChem CID69276513
Molecular FormulaC22H25F3N2O4S
Molecular Weight470.51 g/mol
Exact Mass470.15
IUPAC Name[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N(CC2C[C@H]3CC[C@@H](C2)N3)C(=O)O)c(-c2ccsc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O2S.C2HF3O2/c1-13-2-5-19(18(8-13)15-6-7-25-12-15)22(20(23)24)11-14-9-16-3-4-17(10-14)21-16;3-2(4,5)1(6)7/h2,5-8,12,14,16-17,21H,3-4,9-11H2,1H3,(H,23,24);(H,6,7)/t14?,16-,17+;
InChIKeyIPHPCRCZSMYWOK-RJSVUZIBSA-N
XLogP5.37
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid (CID 69276513) is [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid is Cc1ccc(N(CC2C[C@H]3CC[C@@H](C2)N3)C(=O)O)c(-c2ccsc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IPHPCRCZSMYWOK-RJSVUZIBSA-N. The full InChI is InChI=1S/C20H24N2O2S.C2HF3O2/c1-13-2-5-19(18(8-13)15-6-7-25-12-15)22(20(23)24)11-14-9-16-3-4-17(10-14)21-16;3-2(4,5)1(6)7/h2,5-8,12,14,16-17,21H,3-4,9-11H2,1H3,(H,23,24);(H,6,7)/t14?,16-,17+;.
What are the key properties of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid?
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 470.51 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(4-methyl-2-thiophen-3-ylphenyl)carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69276513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).