(2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate

C26H22ClF8NO5 — CID 146192990

IUPAC(2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(Cl)c2c1OC(C)(C1CCC(NC3(C(F)(F)F)COC3)CC1)O2
InChIInChI=1S/C26H22ClF8NO5/c1-10-13(23(37)39-22-18(31)16(29)15(28)17(30)19(22)32)7-14(27)21-20(10)40-24(2,41-21)11-3-5-12(6-4-11)36-25(8-38-9-25)26(33,34)35/h7,11-12,36H,3-6,8-9H2,1-2H3
InChIKeyQAZHBZNUJKHLAI-UHFFFAOYSA-N
MW615.90 g/mol
LogP6.53
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate

(2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 146192990) has the molecular formula C26H22ClF8NO5 and a molecular weight of 615.90 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
PubChem CID146192990
Molecular FormulaC26H22ClF8NO5
Molecular Weight615.90 g/mol
Exact Mass615.11
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(Cl)c2c1OC(C)(C1CCC(NC3(C(F)(F)F)COC3)CC1)O2
InChIInChI=1S/C26H22ClF8NO5/c1-10-13(23(37)39-22-18(31)16(29)15(28)17(30)19(22)32)7-14(27)21-20(10)40-24(2,41-21)11-3-5-12(6-4-11)36-25(8-38-9-25)26(33,34)35/h7,11-12,36H,3-6,8-9H2,1-2H3
InChIKeyQAZHBZNUJKHLAI-UHFFFAOYSA-N
XLogP6.53
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.90
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (CID 146192990) is (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is Cc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(Cl)c2c1OC(C)(C1CCC(NC3(C(F)(F)F)COC3)CC1)O2.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is QAZHBZNUJKHLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF8NO5/c1-10-13(23(37)39-22-18(31)16(29)15(28)17(30)19(22)32)7-14(27)21-20(10)40-24(2,41-21)11-3-5-12(6-4-11)36-25(8-38-9-25)26(33,34)35/h7,11-12,36H,3-6,8-9H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 615.90 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 146192990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).