N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide

C21H30F2N2O2S — CID 71459578

IUPACN-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)C(C)(C)CC2
InChIInChI=1S/C21H30F2N2O2S/c1-19(2,3)12-14(26)24-17-15(16-13(28-17)6-7-20(16,4)5)18(27)25-10-8-21(22,23)9-11-25/h6-12H2,1-5H3,(H,24,26)
InChIKeyYAPKXFBMWACFBF-UHFFFAOYSA-N
MW412.55 g/mol
LogP5.22
Rot. Bonds3

About N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide

N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide (PubChem CID 71459578) has the molecular formula C21H30F2N2O2S and a molecular weight of 412.55 g/mol. Its IUPAC name is N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide
PubChem CID71459578
Molecular FormulaC21H30F2N2O2S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC NameN-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)C(C)(C)CC2
InChIInChI=1S/C21H30F2N2O2S/c1-19(2,3)12-14(26)24-17-15(16-13(28-17)6-7-20(16,4)5)18(27)25-10-8-21(22,23)9-11-25/h6-12H2,1-5H3,(H,24,26)
InChIKeyYAPKXFBMWACFBF-UHFFFAOYSA-N
XLogP5.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3000134
6-methyl-N-propyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 68908342
N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide
CID 71450465
N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide
CID 71450466
N-(cyclopropylmethyl)-2-(3,3-dimethylbutanoylamino)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide
CID 71452368
N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide
CID 71455827
N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide
CID 71457619
2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide
CID 71461320
N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
CID 71462979
2-isobutyramido-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475023
2-(pentanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2941851
2-acetamido-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3153446

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide (CID 71459578) is N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)C(C)(C)CC2.
What is the InChIKey of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide?
The InChIKey is YAPKXFBMWACFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O2S/c1-19(2,3)12-14(26)24-17-15(16-13(28-17)6-7-20(16,4)5)18(27)25-10-8-21(22,23)9-11-25/h6-12H2,1-5H3,(H,24,26).
What are the key properties of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide?
N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide has a molecular weight of 412.55 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 71459578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).