9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

C52H84F6N6 — CID 140888825

IUPAC9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESFC(F)(F)C1CCC(C2CC(N3C4CCCCC4C4C5C6CCCCC6N(C6CC(C7CCC(C(F)(F)F)CC7)NC(C7CCCCC7)N6)C5CCC43)NC(C3CCCCC3)N2)CC1
InChIInChI=1S/C52H84F6N6/c53-51(54,55)35-23-19-31(20-24-35)39-29-45(61-49(59-39)33-11-3-1-4-12-33)63-41-17-9-7-15-37(41)47-43(63)27-28-44-48(47)38-16-8-10-18-42(38)64(44)46-30-40(32-21-25-36(26-22-32)52(56,57)58)60-50(62-46)34-13-5-2-6-14-34/h31-50,59-62H,1-30H2
InChIKeyKEFZVJHWFRHKRC-UHFFFAOYSA-N
MW907.27 g/mol
LogP11.60
Rot. Bonds6

About 9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (PubChem CID 140888825) has the molecular formula C52H84F6N6 and a molecular weight of 907.27 g/mol. Its IUPAC name is 9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.

Molecular Properties

Compound Name9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
PubChem CID140888825
Molecular FormulaC52H84F6N6
Molecular Weight907.27 g/mol
Exact Mass906.67
IUPAC Name9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESFC(F)(F)C1CCC(C2CC(N3C4CCCCC4C4C5C6CCCCC6N(C6CC(C7CCC(C(F)(F)F)CC7)NC(C7CCCCC7)N6)C5CCC43)NC(C3CCCCC3)N2)CC1
InChIInChI=1S/C52H84F6N6/c53-51(54,55)35-23-19-31(20-24-35)39-29-45(61-49(59-39)33-11-3-1-4-12-33)63-41-17-9-7-15-37(41)47-43(63)27-28-44-48(47)38-16-8-10-18-42(38)64(44)46-30-40(32-21-25-36(26-22-32)52(56,57)58)60-50(62-46)34-13-5-2-6-14-34/h31-50,59-62H,1-30H2
InChIKeyKEFZVJHWFRHKRC-UHFFFAOYSA-N
XLogP11.60
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.27
LogP ≤ 511.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The IUPAC name of 9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (CID 140888825) is 9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.
What is the SMILES notation for 9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The canonical SMILES for 9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is FC(F)(F)C1CCC(C2CC(N3C4CCCCC4C4C5C6CCCCC6N(C6CC(C7CCC(C(F)(F)F)CC7)NC(C7CCCCC7)N6)C5CCC43)NC(C3CCCCC3)N2)CC1.
What is the InChIKey of 9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The InChIKey is KEFZVJHWFRHKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84F6N6/c53-51(54,55)35-23-19-31(20-24-35)39-29-45(61-49(59-39)33-11-3-1-4-12-33)63-41-17-9-7-15-37(41)47-43(63)27-28-44-48(47)38-16-8-10-18-42(38)64(44)46-30-40(32-21-25-36(26-22-32)52(56,57)58)60-50(62-46)34-13-5-2-6-14-34/h31-50,59-62H,1-30H2.
What are the key properties of 9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane has a molecular weight of 907.27 g/mol, XLogP of 11.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is sourced from PubChem (CID 140888825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).