7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one

C25H20F9NO — CID 169156660

IUPAC7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one
SMILESCC12CCC(C)(CC1)c1cc3c(cc1C2=O)[nH]c1ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc13
InChIInChI=1S/C25H20F9NO/c1-20-5-7-21(2,8-6-20)19(36)15-11-18-14(10-16(15)20)13-9-12(3-4-17(13)35-18)22(23(26,27)28,24(29,30)31)25(32,33)34/h3-4,9-11,35H,5-8H2,1-2H3
InChIKeySYHIDWFMDCTMAJ-UHFFFAOYSA-N
MW521.42 g/mol
LogP8.28
Rot. Bonds1

About 7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one

7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one (PubChem CID 169156660) has the molecular formula C25H20F9NO and a molecular weight of 521.42 g/mol. Its IUPAC name is 7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one.

Molecular Properties

Compound Name7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one
PubChem CID169156660
Molecular FormulaC25H20F9NO
Molecular Weight521.42 g/mol
Exact Mass521.14
IUPAC Name7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one
SMILESCC12CCC(C)(CC1)c1cc3c(cc1C2=O)[nH]c1ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc13
InChIInChI=1S/C25H20F9NO/c1-20-5-7-21(2,8-6-20)19(36)15-11-18-14(10-16(15)20)13-9-12(3-4-17(13)35-18)22(23(26,27)28,24(29,30)31)25(32,33)34/h3-4,9-11,35H,5-8H2,1-2H3
InChIKeySYHIDWFMDCTMAJ-UHFFFAOYSA-N
XLogP8.28
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one 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 7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
The IUPAC name of 7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one (CID 169156660) is 7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one.
What is the SMILES notation for 7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
The canonical SMILES for 7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one is CC12CCC(C)(CC1)c1cc3c(cc1C2=O)[nH]c1ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc13.
What is the InChIKey of 7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
The InChIKey is SYHIDWFMDCTMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F9NO/c1-20-5-7-21(2,8-6-20)19(36)15-11-18-14(10-16(15)20)13-9-12(3-4-17(13)35-18)22(23(26,27)28,24(29,30)31)25(32,33)34/h3-4,9-11,35H,5-8H2,1-2H3.
What are the key properties of 7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one has a molecular weight of 521.42 g/mol, XLogP of 8.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one is sourced from PubChem (CID 169156660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).