N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

C15H19F3N2O2 — CID 138995585

IUPACN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)c(C)n1CC(F)(F)F
InChIInChI=1S/C15H19F3N2O2/c1-9-5-13(10(2)20(9)8-15(16,17)18)14(22)19-12-4-3-11(6-12)7-21/h3-5,11-12,21H,6-8H2,1-2H3,(H,19,22)/t11-,12+/m0/s1
InChIKeyYJZDFCHYUVXWCU-NWDGAFQWSA-N
MW316.32 g/mol
LogP2.33
Rot. Bonds4

About N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (PubChem CID 138995585) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
PubChem CID138995585
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC NameN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)c(C)n1CC(F)(F)F
InChIInChI=1S/C15H19F3N2O2/c1-9-5-13(10(2)20(9)8-15(16,17)18)14(22)19-12-4-3-11(6-12)7-21/h3-5,11-12,21H,6-8H2,1-2H3,(H,19,22)/t11-,12+/m0/s1
InChIKeyYJZDFCHYUVXWCU-NWDGAFQWSA-N
XLogP2.33
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (CID 138995585) is N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)c(C)n1CC(F)(F)F.
What is the InChIKey of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The InChIKey is YJZDFCHYUVXWCU-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-9-5-13(10(2)20(9)8-15(16,17)18)14(22)19-12-4-3-11(6-12)7-21/h3-5,11-12,21H,6-8H2,1-2H3,(H,19,22)/t11-,12+/m0/s1.
What are the key properties of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide has a molecular weight of 316.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 138995585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).