1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol

C31H32F6N2O — CID 89115194

IUPAC1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol
SMILESCN1c2cc3c(O)cc4c(c3cc2N(C)C1(C(F)(F)F)C(F)(F)F)-c1ccccc1C41CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C31H32F6N2O/c1-26(2)14-27(3,4)16-28(15-26)20-10-8-7-9-17(20)25-19-12-23-22(11-18(19)24(40)13-21(25)28)38(5)29(39(23)6,30(32,33)34)31(35,36)37/h7-13,40H,14-16H2,1-6H3
InChIKeyCHRZFUUBBRGANA-UHFFFAOYSA-N
MW562.60 g/mol
LogP8.76
Rot. Bonds

About 1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol

1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol (PubChem CID 89115194) has the molecular formula C31H32F6N2O and a molecular weight of 562.60 g/mol. Its IUPAC name is 1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol.

Molecular Properties

Compound Name1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol
PubChem CID89115194
Molecular FormulaC31H32F6N2O
Molecular Weight562.60 g/mol
Exact Mass562.24
IUPAC Name1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol
SMILESCN1c2cc3c(O)cc4c(c3cc2N(C)C1(C(F)(F)F)C(F)(F)F)-c1ccccc1C41CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C31H32F6N2O/c1-26(2)14-27(3,4)16-28(15-26)20-10-8-7-9-17(20)25-19-12-23-22(11-18(19)24(40)13-21(25)28)38(5)29(39(23)6,30(32,33)34)31(35,36)37/h7-13,40H,14-16H2,1-6H3
InChIKeyCHRZFUUBBRGANA-UHFFFAOYSA-N
XLogP8.76
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol?
The IUPAC name of 1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol (CID 89115194) is 1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol.
What is the SMILES notation for 1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol?
The canonical SMILES for 1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol is CN1c2cc3c(O)cc4c(c3cc2N(C)C1(C(F)(F)F)C(F)(F)F)-c1ccccc1C41CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol?
The InChIKey is CHRZFUUBBRGANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F6N2O/c1-26(2)14-27(3,4)16-28(15-26)20-10-8-7-9-17(20)25-19-12-23-22(11-18(19)24(40)13-21(25)28)38(5)29(39(23)6,30(32,33)34)31(35,36)37/h7-13,40H,14-16H2,1-6H3.
What are the key properties of 1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol?
1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol has a molecular weight of 562.60 g/mol, XLogP of 8.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol is sourced from PubChem (CID 89115194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).