(3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

C16H27F3N2O — CID 154876650

IUPAC(3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCC(CC(C)(C)C)NC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1
InChIInChI=1S/C16H27F3N2O/c1-11(8-14(2,3)4)20-13(22)21-9-12-6-5-7-15(12,10-21)16(17,18)19/h11-12H,5-10H2,1-4H3,(H,20,22)/t11?,12-,15-/m0/s1
InChIKeyCVJUPVIXGVJTMA-LBBQAWJBSA-N
MW320.40 g/mol
LogP4.19
Rot. Bonds2

About (3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

(3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (PubChem CID 154876650) has the molecular formula C16H27F3N2O and a molecular weight of 320.40 g/mol. Its IUPAC name is (3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
PubChem CID154876650
Molecular FormulaC16H27F3N2O
Molecular Weight320.40 g/mol
Exact Mass320.21
IUPAC Name(3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCC(CC(C)(C)C)NC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1
InChIInChI=1S/C16H27F3N2O/c1-11(8-14(2,3)4)20-13(22)21-9-12-6-5-7-15(12,10-21)16(17,18)19/h11-12H,5-10H2,1-4H3,(H,20,22)/t11?,12-,15-/m0/s1
InChIKeyCVJUPVIXGVJTMA-LBBQAWJBSA-N
XLogP4.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (CID 154876650) is (3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is CC(CC(C)(C)C)NC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1.
What is the InChIKey of (3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is CVJUPVIXGVJTMA-LBBQAWJBSA-N. The full InChI is InChI=1S/C16H27F3N2O/c1-11(8-14(2,3)4)20-13(22)21-9-12-6-5-7-15(12,10-21)16(17,18)19/h11-12H,5-10H2,1-4H3,(H,20,22)/t11?,12-,15-/m0/s1.
What are the key properties of (3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
(3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 320.40 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-(4,4-dimethylpentan-2-yl)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 154876650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).