2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide

C23H31F3N4O3S — CID 3759091

IUPAC2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC1(C)C(C(=O)N2CCC(c3nc(C(=O)N4CCC(NC(=O)C(F)(F)F)C4)cs3)CC2)C1(C)C
InChIInChI=1S/C23H31F3N4O3S/c1-21(2)16(22(21,3)4)19(32)29-8-5-13(6-9-29)17-28-15(12-34-17)18(31)30-10-7-14(11-30)27-20(33)23(24,25)26/h12-14,16H,5-11H2,1-4H3,(H,27,33)
InChIKeyQMERPILJILLIHW-UHFFFAOYSA-N
MW500.59 g/mol
LogP3.42
Rot. Bonds4

About 2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide

2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide (PubChem CID 3759091) has the molecular formula C23H31F3N4O3S and a molecular weight of 500.59 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide
PubChem CID3759091
Molecular FormulaC23H31F3N4O3S
Molecular Weight500.59 g/mol
Exact Mass500.21
IUPAC Name2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC1(C)C(C(=O)N2CCC(c3nc(C(=O)N4CCC(NC(=O)C(F)(F)F)C4)cs3)CC2)C1(C)C
InChIInChI=1S/C23H31F3N4O3S/c1-21(2)16(22(21,3)4)19(32)29-8-5-13(6-9-29)17-28-15(12-34-17)18(31)30-10-7-14(11-30)27-20(33)23(24,25)26/h12-14,16H,5-11H2,1-4H3,(H,27,33)
InChIKeyQMERPILJILLIHW-UHFFFAOYSA-N
XLogP3.42
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide (CID 3759091) is 2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide is CC1(C)C(C(=O)N2CCC(c3nc(C(=O)N4CCC(NC(=O)C(F)(F)F)C4)cs3)CC2)C1(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide?
The InChIKey is QMERPILJILLIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O3S/c1-21(2)16(22(21,3)4)19(32)29-8-5-13(6-9-29)17-28-15(12-34-17)18(31)30-10-7-14(11-30)27-20(33)23(24,25)26/h12-14,16H,5-11H2,1-4H3,(H,27,33).
What are the key properties of 2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide?
2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide has a molecular weight of 500.59 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 3759091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).