1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol

C21H21F4NO3 — CID 11269886

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2o1)C(F)(F)F
InChIInChI=1S/C21H21F4NO3/c1-19(2,16-9-14(22)4-5-17(16)28-3)12-20(27,21(23,24)25)10-15-8-13-6-7-26-11-18(13)29-15/h4-9,11,27H,10,12H2,1-3H3
InChIKeyFJNNUNSQTYMTMN-UHFFFAOYSA-N
MW411.40 g/mol
LogP5.18
Rot. Bonds6

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol (PubChem CID 11269886) has the molecular formula C21H21F4NO3 and a molecular weight of 411.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol
PubChem CID11269886
Molecular FormulaC21H21F4NO3
Molecular Weight411.40 g/mol
Exact Mass411.15
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2o1)C(F)(F)F
InChIInChI=1S/C21H21F4NO3/c1-19(2,16-9-14(22)4-5-17(16)28-3)12-20(27,21(23,24)25)10-15-8-13-6-7-26-11-18(13)29-15/h4-9,11,27H,10,12H2,1-3H3
InChIKeyFJNNUNSQTYMTMN-UHFFFAOYSA-N
XLogP5.18
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol (CID 11269886) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2o1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol?
The InChIKey is FJNNUNSQTYMTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO3/c1-19(2,16-9-14(22)4-5-17(16)28-3)12-20(27,21(23,24)25)10-15-8-13-6-7-26-11-18(13)29-15/h4-9,11,27H,10,12H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol has a molecular weight of 411.40 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol is sourced from PubChem (CID 11269886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).