[5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone

C21H25F3N4O2S — CID 42680021

IUPAC[5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)N3CCCC3)o2)n1
InChIInChI=1S/C21H25F3N4O2S/c1-14-6-2-3-11-28(14)18-12-17(21(22,23)24)25-20(26-18)31-13-15-7-8-16(30-15)19(29)27-9-4-5-10-27/h7-8,12,14H,2-6,9-11,13H2,1H3
InChIKeyAGDGNFLSNCEAFA-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.00
Rot. Bonds5

About [5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone

[5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42680021) has the molecular formula C21H25F3N4O2S and a molecular weight of 454.52 g/mol. Its IUPAC name is [5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID42680021
Molecular FormulaC21H25F3N4O2S
Molecular Weight454.52 g/mol
Exact Mass454.17
IUPAC Name[5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)N3CCCC3)o2)n1
InChIInChI=1S/C21H25F3N4O2S/c1-14-6-2-3-11-28(14)18-12-17(21(22,23)24)25-20(26-18)31-13-15-7-8-16(30-15)19(29)27-9-4-5-10-27/h7-8,12,14H,2-6,9-11,13H2,1H3
InChIKeyAGDGNFLSNCEAFA-UHFFFAOYSA-N
XLogP5.00
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone (CID 42680021) is [5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone is CC1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)N3CCCC3)o2)n1.
What is the InChIKey of [5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is AGDGNFLSNCEAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2S/c1-14-6-2-3-11-28(14)18-12-17(21(22,23)24)25-20(26-18)31-13-15-7-8-16(30-15)19(29)27-9-4-5-10-27/h7-8,12,14H,2-6,9-11,13H2,1H3.
What are the key properties of [5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
[5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 454.52 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42680021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).