20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane

C38H57F6NO2S2 — CID 140888901

IUPAC20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane
SMILESO=S(=O)(C1CCC(C2CCC(N3C4CCCCC4C4CCC5C6CCCCC6SC5C43)CC2)CC1)C1CC(C(F)(F)F)CC(C(F)(F)F)C1
InChIInChI=1S/C38H57F6NO2S2/c39-37(40,41)24-19-25(38(42,43)44)21-28(20-24)49(46,47)27-15-11-23(12-16-27)22-9-13-26(14-10-22)45-33-7-3-1-5-29(33)31-17-18-32-30-6-2-4-8-34(30)48-36(32)35(31)45/h22-36H,1-21H2
InChIKeyAZNPWKWQMUCZQS-UHFFFAOYSA-N
MW738.00 g/mol
LogP10.37
Rot. Bonds4

About 20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane

20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane (PubChem CID 140888901) has the molecular formula C38H57F6NO2S2 and a molecular weight of 738.00 g/mol. Its IUPAC name is 20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane.

Molecular Properties

Compound Name20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane
PubChem CID140888901
Molecular FormulaC38H57F6NO2S2
Molecular Weight738.00 g/mol
Exact Mass737.37
IUPAC Name20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane
SMILESO=S(=O)(C1CCC(C2CCC(N3C4CCCCC4C4CCC5C6CCCCC6SC5C43)CC2)CC1)C1CC(C(F)(F)F)CC(C(F)(F)F)C1
InChIInChI=1S/C38H57F6NO2S2/c39-37(40,41)24-19-25(38(42,43)44)21-28(20-24)49(46,47)27-15-11-23(12-16-27)22-9-13-26(14-10-22)45-33-7-3-1-5-29(33)31-17-18-32-30-6-2-4-8-34(30)48-36(32)35(31)45/h22-36H,1-21H2
InChIKeyAZNPWKWQMUCZQS-UHFFFAOYSA-N
XLogP10.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.00
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane?
The IUPAC name of 20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane (CID 140888901) is 20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane.
What is the SMILES notation for 20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane?
The canonical SMILES for 20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane is O=S(=O)(C1CCC(C2CCC(N3C4CCCCC4C4CCC5C6CCCCC6SC5C43)CC2)CC1)C1CC(C(F)(F)F)CC(C(F)(F)F)C1.
What is the InChIKey of 20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane?
The InChIKey is AZNPWKWQMUCZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57F6NO2S2/c39-37(40,41)24-19-25(38(42,43)44)21-28(20-24)49(46,47)27-15-11-23(12-16-27)22-9-13-26(14-10-22)45-33-7-3-1-5-29(33)31-17-18-32-30-6-2-4-8-34(30)48-36(32)35(31)45/h22-36H,1-21H2.
What are the key properties of 20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane?
20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane has a molecular weight of 738.00 g/mol, XLogP of 10.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-[4-[3,5-bis(trifluoromethyl)cyclohexyl]sulfonylcyclohexyl]cyclohexyl]-3-thia-20-azapentacyclo[11.7.0.02,10.04,9.014,19]icosane is sourced from PubChem (CID 140888901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).