8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide

C30H29F4N5O4 — CID 146482167

IUPAC8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn2c(C)nnc2c2[nH]c(C(=O)NCCOC(F)(F)F)cc12
InChIInChI=1S/C30H29F4N5O4/c1-15-10-19(31)11-16(2)26(15)43-24-7-6-18(29(4,5)41)12-20(24)22-14-39-17(3)37-38-27(39)25-21(22)13-23(36-25)28(40)35-8-9-42-30(32,33)34/h6-7,10-14,36,41H,8-9H2,1-5H3,(H,35,40)
InChIKeyIIEPFCUCEVNTJP-UHFFFAOYSA-N
MW599.59 g/mol
LogP6.23
Rot. Bonds8

About 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide

8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide (PubChem CID 146482167) has the molecular formula C30H29F4N5O4 and a molecular weight of 599.59 g/mol. Its IUPAC name is 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide.

Molecular Properties

Compound Name8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
PubChem CID146482167
Molecular FormulaC30H29F4N5O4
Molecular Weight599.59 g/mol
Exact Mass599.22
IUPAC Name8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn2c(C)nnc2c2[nH]c(C(=O)NCCOC(F)(F)F)cc12
InChIInChI=1S/C30H29F4N5O4/c1-15-10-19(31)11-16(2)26(15)43-24-7-6-18(29(4,5)41)12-20(24)22-14-39-17(3)37-38-27(39)25-21(22)13-23(36-25)28(40)35-8-9-42-30(32,33)34/h6-7,10-14,36,41H,8-9H2,1-5H3,(H,35,40)
InChIKeyIIEPFCUCEVNTJP-UHFFFAOYSA-N
XLogP6.23
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.59
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
The IUPAC name of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide (CID 146482167) is 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide.
What is the SMILES notation for 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
The canonical SMILES for 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn2c(C)nnc2c2[nH]c(C(=O)NCCOC(F)(F)F)cc12.
What is the InChIKey of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
The InChIKey is IIEPFCUCEVNTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N5O4/c1-15-10-19(31)11-16(2)26(15)43-24-7-6-18(29(4,5)41)12-20(24)22-14-39-17(3)37-38-27(39)25-21(22)13-23(36-25)28(40)35-8-9-42-30(32,33)34/h6-7,10-14,36,41H,8-9H2,1-5H3,(H,35,40).
What are the key properties of 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide has a molecular weight of 599.59 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide is sourced from PubChem (CID 146482167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).