2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide

C28H29F3N4O7 — CID 159204133

IUPAC2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide
SMILESCCc1cccc(Oc2nc(Nc3ccc(OC4CO[C@@H]5[C@H](O)CO[C@H]45)cc3OC)ncc2C(F)(F)F)c1C(=O)NC
InChIInChI=1S/C28H29F3N4O7/c1-4-14-6-5-7-19(22(14)25(37)32-2)42-26-16(28(29,30)31)11-33-27(35-26)34-17-9-8-15(10-20(17)38-3)41-21-13-40-23-18(36)12-39-24(21)23/h5-11,18,21,23-24,36H,4,12-13H2,1-3H3,(H,32,37)(H,33,34,35)/t18-,21?,23-,24-/m1/s1
InChIKeyKPQSKVZTWLKSKC-IDGPZQDESA-N
MW590.56 g/mol
LogP3.87
Rot. Bonds9

About 2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide

2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide (PubChem CID 159204133) has the molecular formula C28H29F3N4O7 and a molecular weight of 590.56 g/mol. Its IUPAC name is 2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide
PubChem CID159204133
Molecular FormulaC28H29F3N4O7
Molecular Weight590.56 g/mol
Exact Mass590.20
IUPAC Name2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide
SMILESCCc1cccc(Oc2nc(Nc3ccc(OC4CO[C@@H]5[C@H](O)CO[C@H]45)cc3OC)ncc2C(F)(F)F)c1C(=O)NC
InChIInChI=1S/C28H29F3N4O7/c1-4-14-6-5-7-19(22(14)25(37)32-2)42-26-16(28(29,30)31)11-33-27(35-26)34-17-9-8-15(10-20(17)38-3)41-21-13-40-23-18(36)12-39-24(21)23/h5-11,18,21,23-24,36H,4,12-13H2,1-3H3,(H,32,37)(H,33,34,35)/t18-,21?,23-,24-/m1/s1
InChIKeyKPQSKVZTWLKSKC-IDGPZQDESA-N
XLogP3.87
TPSA133.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.56
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide?
The IUPAC name of 2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide (CID 159204133) is 2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide.
What is the SMILES notation for 2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide?
The canonical SMILES for 2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide is CCc1cccc(Oc2nc(Nc3ccc(OC4CO[C@@H]5[C@H](O)CO[C@H]45)cc3OC)ncc2C(F)(F)F)c1C(=O)NC.
What is the InChIKey of 2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide?
The InChIKey is KPQSKVZTWLKSKC-IDGPZQDESA-N. The full InChI is InChI=1S/C28H29F3N4O7/c1-4-14-6-5-7-19(22(14)25(37)32-2)42-26-16(28(29,30)31)11-33-27(35-26)34-17-9-8-15(10-20(17)38-3)41-21-13-40-23-18(36)12-39-24(21)23/h5-11,18,21,23-24,36H,4,12-13H2,1-3H3,(H,32,37)(H,33,34,35)/t18-,21?,23-,24-/m1/s1.
What are the key properties of 2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide?
2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide has a molecular weight of 590.56 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-ethyl-N-methylbenzamide is sourced from PubChem (CID 159204133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).