2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

C22H24F3N5O2S — CID 1173616

IUPAC2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1Cc1ccco1)N1CCCCC1
InChIInChI=1S/C22H24F3N5O2S/c23-22(24,25)16-6-4-7-17(12-16)26-13-19-27-28-21(30(19)14-18-8-5-11-32-18)33-15-20(31)29-9-2-1-3-10-29/h4-8,11-12,26H,1-3,9-10,13-15H2
InChIKeyQDIZJATYIYNGQJ-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.65
Rot. Bonds8

About 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 1173616) has the molecular formula C22H24F3N5O2S and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID1173616
Molecular FormulaC22H24F3N5O2S
Molecular Weight479.53 g/mol
Exact Mass479.16
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1Cc1ccco1)N1CCCCC1
InChIInChI=1S/C22H24F3N5O2S/c23-22(24,25)16-6-4-7-17(12-16)26-13-19-27-28-21(30(19)14-18-8-5-11-32-18)33-15-20(31)29-9-2-1-3-10-29/h4-8,11-12,26H,1-3,9-10,13-15H2
InChIKeyQDIZJATYIYNGQJ-UHFFFAOYSA-N
XLogP4.65
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 1173616) is 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1Cc1ccco1)N1CCCCC1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is QDIZJATYIYNGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2S/c23-22(24,25)16-6-4-7-17(12-16)26-13-19-27-28-21(30(19)14-18-8-5-11-32-18)33-15-20(31)29-9-2-1-3-10-29/h4-8,11-12,26H,1-3,9-10,13-15H2.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 479.53 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 1173616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).