N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide

C20H27F2N3O2S — CID 71462979

IUPACN-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2
InChIInChI=1S/C20H27F2N3O2S/c21-20(22)7-11-25(12-8-20)19(27)17-14-5-1-2-6-15(14)28-18(17)23-16(26)13-24-9-3-4-10-24/h1-13H2,(H,23,26)
InChIKeyJURGDYPCLIOPQI-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.53
Rot. Bonds4

About N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide

N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide (PubChem CID 71462979) has the molecular formula C20H27F2N3O2S and a molecular weight of 411.52 g/mol. Its IUPAC name is N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
PubChem CID71462979
Molecular FormulaC20H27F2N3O2S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC NameN-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2
InChIInChI=1S/C20H27F2N3O2S/c21-20(22)7-11-25(12-8-20)19(27)17-14-5-1-2-6-15(14)28-18(17)23-16(26)13-24-9-3-4-10-24/h1-13H2,(H,23,26)
InChIKeyJURGDYPCLIOPQI-UHFFFAOYSA-N
XLogP3.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide (CID 71462979) is N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide is O=C(CN1CCCC1)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2.
What is the InChIKey of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is JURGDYPCLIOPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O2S/c21-20(22)7-11-25(12-8-20)19(27)17-14-5-1-2-6-15(14)28-18(17)23-16(26)13-24-9-3-4-10-24/h1-13H2,(H,23,26).
What are the key properties of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide?
N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 411.52 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 71462979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).