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

C18H21F6N3O — CID 54672906

IUPACN-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide
SMILESC[C@]1(NC(=O)CCC(F)(F)F)CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C18H21F6N3O/c1-16(26-15(28)6-8-17(19,20)21)7-5-11-9-27(10-12(11)16)14-4-2-3-13(25-14)18(22,23)24/h2-4,11-12H,5-10H2,1H3,(H,26,28)/t11-,12+,16+/m1/s1
InChIKeyOSBAOQBSLRFASA-WQGACYEGSA-N
MW409.37 g/mol
LogP4.16
Rot. Bonds4

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

N-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide (PubChem CID 54672906) has the molecular formula C18H21F6N3O and a molecular weight of 409.37 g/mol. Its IUPAC name is N-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide
PubChem CID54672906
Molecular FormulaC18H21F6N3O
Molecular Weight409.37 g/mol
Exact Mass409.16
IUPAC NameN-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide
SMILESC[C@]1(NC(=O)CCC(F)(F)F)CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C18H21F6N3O/c1-16(26-15(28)6-8-17(19,20)21)7-5-11-9-27(10-12(11)16)14-4-2-3-13(25-14)18(22,23)24/h2-4,11-12H,5-10H2,1H3,(H,26,28)/t11-,12+,16+/m1/s1
InChIKeyOSBAOQBSLRFASA-WQGACYEGSA-N
XLogP4.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide (CID 54672906) is N-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide is C[C@]1(NC(=O)CCC(F)(F)F)CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21.
What is the InChIKey of N-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide?
The InChIKey is OSBAOQBSLRFASA-WQGACYEGSA-N. The full InChI is InChI=1S/C18H21F6N3O/c1-16(26-15(28)6-8-17(19,20)21)7-5-11-9-27(10-12(11)16)14-4-2-3-13(25-14)18(22,23)24/h2-4,11-12H,5-10H2,1H3,(H,26,28)/t11-,12+,16+/m1/s1.
What are the key properties of N-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide?
N-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide has a molecular weight of 409.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,6aS)-4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 54672906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).