[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate

C24H25F3N4O2S — CID 40780078

IUPAC[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O2S/c1-30-21(12-20(29-30)22-6-3-9-34-22)19-13-31-8-7-15(19)10-18(31)14-33-23(32)28-17-5-2-4-16(11-17)24(25,26)27/h2-6,9,11-12,15,18-19H,7-8,10,13-14H2,1H3,(H,28,32)/t15-,18+,19-/m0/s1
InChIKeyPTVAWDAWXNVJFC-IPELMVKDSA-N
MW490.55 g/mol
LogP5.59
Rot. Bonds5

About [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate

[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 40780078) has the molecular formula C24H25F3N4O2S and a molecular weight of 490.55 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID40780078
Molecular FormulaC24H25F3N4O2S
Molecular Weight490.55 g/mol
Exact Mass490.17
IUPAC Name[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O2S/c1-30-21(12-20(29-30)22-6-3-9-34-22)19-13-31-8-7-15(19)10-18(31)14-33-23(32)28-17-5-2-4-16(11-17)24(25,26)27/h2-6,9,11-12,15,18-19H,7-8,10,13-14H2,1H3,(H,28,32)/t15-,18+,19-/m0/s1
InChIKeyPTVAWDAWXNVJFC-IPELMVKDSA-N
XLogP5.59
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate (CID 40780078) is [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate is Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is PTVAWDAWXNVJFC-IPELMVKDSA-N. The full InChI is InChI=1S/C24H25F3N4O2S/c1-30-21(12-20(29-30)22-6-3-9-34-22)19-13-31-8-7-15(19)10-18(31)14-33-23(32)28-17-5-2-4-16(11-17)24(25,26)27/h2-6,9,11-12,15,18-19H,7-8,10,13-14H2,1H3,(H,28,32)/t15-,18+,19-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 490.55 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 40780078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).