[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate

C41H52F3N5O4 — CID 170407517

IUPAC[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate
SMILESCOc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5ccn(C(C)(C)C(F)(F)F)n5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C41H52F3N5O4/c1-27-24-47(25-27)37(51)53-32-9-6-29(7-10-32)36(50)48(35-23-30(12-20-45-35)33-13-21-49(46-33)38(3,4)41(42,43)44)26-39-14-17-40(18-15-39,19-16-39)31-8-11-34(52-5)28(2)22-31/h8,11-13,20-23,27,29,32H,6-7,9-10,14-19,24-26H2,1-5H3
InChIKeyXFZKITREKPTGQI-UHFFFAOYSA-N
MW735.89 g/mol
LogP8.83
Rot. Bonds9

About [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate

[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate (PubChem CID 170407517) has the molecular formula C41H52F3N5O4 and a molecular weight of 735.89 g/mol. Its IUPAC name is [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate
PubChem CID170407517
Molecular FormulaC41H52F3N5O4
Molecular Weight735.89 g/mol
Exact Mass735.40
IUPAC Name[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate
SMILESCOc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5ccn(C(C)(C)C(F)(F)F)n5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C41H52F3N5O4/c1-27-24-47(25-27)37(51)53-32-9-6-29(7-10-32)36(50)48(35-23-30(12-20-45-35)33-13-21-49(46-33)38(3,4)41(42,43)44)26-39-14-17-40(18-15-39,19-16-39)31-8-11-34(52-5)28(2)22-31/h8,11-13,20-23,27,29,32H,6-7,9-10,14-19,24-26H2,1-5H3
InChIKeyXFZKITREKPTGQI-UHFFFAOYSA-N
XLogP8.83
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.89
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?
The IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate (CID 170407517) is [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate.
What is the SMILES notation for [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?
The canonical SMILES for [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate is COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5ccn(C(C)(C)C(F)(F)F)n5)ccn4)(CC2)CC3)cc1C.
What is the InChIKey of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?
The InChIKey is XFZKITREKPTGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52F3N5O4/c1-27-24-47(25-27)37(51)53-32-9-6-29(7-10-32)36(50)48(35-23-30(12-20-45-35)33-13-21-49(46-33)38(3,4)41(42,43)44)26-39-14-17-40(18-15-39,19-16-39)31-8-11-34(52-5)28(2)22-31/h8,11-13,20-23,27,29,32H,6-7,9-10,14-19,24-26H2,1-5H3.
What are the key properties of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?
[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate has a molecular weight of 735.89 g/mol, XLogP of 8.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate is sourced from PubChem (CID 170407517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).