4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol

C22H22ClF3N2O2S — CID 67215893

IUPAC4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol
SMILESCC(C)(CC(O)(NCc1cc2cnccc2s1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C22H22ClF3N2O2S/c1-20(2,17-9-15(23)7-13-4-6-30-19(13)17)12-21(29,22(24,25)26)28-11-16-8-14-10-27-5-3-18(14)31-16/h3,5,7-10,28-29H,4,6,11-12H2,1-2H3
InChIKeyNVZTWYHFWRTTAY-UHFFFAOYSA-N
MW470.94 g/mol
LogP5.59
Rot. Bonds6

About 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol

4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol (PubChem CID 67215893) has the molecular formula C22H22ClF3N2O2S and a molecular weight of 470.94 g/mol. Its IUPAC name is 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol.

Molecular Properties

Compound Name4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol
PubChem CID67215893
Molecular FormulaC22H22ClF3N2O2S
Molecular Weight470.94 g/mol
Exact Mass470.10
IUPAC Name4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol
SMILESCC(C)(CC(O)(NCc1cc2cnccc2s1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C22H22ClF3N2O2S/c1-20(2,17-9-15(23)7-13-4-6-30-19(13)17)12-21(29,22(24,25)26)28-11-16-8-14-10-27-5-3-18(14)31-16/h3,5,7-10,28-29H,4,6,11-12H2,1-2H3
InChIKeyNVZTWYHFWRTTAY-UHFFFAOYSA-N
XLogP5.59
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.94
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol?
The IUPAC name of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol (CID 67215893) is 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol.
What is the SMILES notation for 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol?
The canonical SMILES for 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol is CC(C)(CC(O)(NCc1cc2cnccc2s1)C(F)(F)F)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol?
The InChIKey is NVZTWYHFWRTTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2S/c1-20(2,17-9-15(23)7-13-4-6-30-19(13)17)12-21(29,22(24,25)26)28-11-16-8-14-10-27-5-3-18(14)31-16/h3,5,7-10,28-29H,4,6,11-12H2,1-2H3.
What are the key properties of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol?
4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol has a molecular weight of 470.94 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol is sourced from PubChem (CID 67215893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).