N-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide

C16H20F3N3O — CID 54674189

IUPACN-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide
SMILESCC(=O)N[C@]1(C)CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C16H20F3N3O/c1-10(23)21-15(2)7-6-11-8-22(9-12(11)15)14-5-3-4-13(20-14)16(17,18)19/h3-5,11-12H,6-9H2,1-2H3,(H,21,23)/t11-,12+,15-/m1/s1
InChIKeyYNDDYKSMZSOMCU-TYNCELHUSA-N
MW327.35 g/mol
LogP2.84
Rot. Bonds2

About N-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide

N-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide (PubChem CID 54674189) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is N-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide
PubChem CID54674189
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC NameN-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide
SMILESCC(=O)N[C@]1(C)CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C16H20F3N3O/c1-10(23)21-15(2)7-6-11-8-22(9-12(11)15)14-5-3-4-13(20-14)16(17,18)19/h3-5,11-12H,6-9H2,1-2H3,(H,21,23)/t11-,12+,15-/m1/s1
InChIKeyYNDDYKSMZSOMCU-TYNCELHUSA-N
XLogP2.84
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide?
The IUPAC name of N-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide (CID 54674189) is N-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide.
What is the SMILES notation for N-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide?
The canonical SMILES for N-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide is CC(=O)N[C@]1(C)CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21.
What is the InChIKey of N-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide?
The InChIKey is YNDDYKSMZSOMCU-TYNCELHUSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-10(23)21-15(2)7-6-11-8-22(9-12(11)15)14-5-3-4-13(20-14)16(17,18)19/h3-5,11-12H,6-9H2,1-2H3,(H,21,23)/t11-,12+,15-/m1/s1.
What are the key properties of N-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide?
N-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide has a molecular weight of 327.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]acetamide is sourced from PubChem (CID 54674189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).