N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

C14H23F3N2O — CID 102891753

IUPACN-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)C1NCC2CCCC21
InChIInChI=1S/C14H23F3N2O/c1-2-3-7-19(9-14(15,16)17)13(20)12-11-6-4-5-10(11)8-18-12/h10-12,18H,2-9H2,1H3
InChIKeyYPIPKEPJCPEAOQ-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.57
Rot. Bonds5

About N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 102891753) has the molecular formula C14H23F3N2O and a molecular weight of 292.34 g/mol. Its IUPAC name is N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID102891753
Molecular FormulaC14H23F3N2O
Molecular Weight292.34 g/mol
Exact Mass292.18
IUPAC NameN-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)C1NCC2CCCC21
InChIInChI=1S/C14H23F3N2O/c1-2-3-7-19(9-14(15,16)17)13(20)12-11-6-4-5-10(11)8-18-12/h10-12,18H,2-9H2,1H3
InChIKeyYPIPKEPJCPEAOQ-UHFFFAOYSA-N
XLogP2.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (CID 102891753) is N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is CCCCN(CC(F)(F)F)C(=O)C1NCC2CCCC21.
What is the InChIKey of N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is YPIPKEPJCPEAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O/c1-2-3-7-19(9-14(15,16)17)13(20)12-11-6-4-5-10(11)8-18-12/h10-12,18H,2-9H2,1H3.
What are the key properties of N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 102891753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).