N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide

C17H19F3N2O — CID 162239386

IUPACN-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide
SMILESO=C(NCC1CCN(CCC(F)(F)F)C1)C1=C2C=CC=C2C=C1
InChIInChI=1S/C17H19F3N2O/c18-17(19,20)7-9-22-8-6-12(11-22)10-21-16(23)15-5-4-13-2-1-3-14(13)15/h1-5,12H,6-11H2,(H,21,23)
InChIKeyZWMOBNGAMXUXCY-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.74
Rot. Bonds5

About N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide

N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide (PubChem CID 162239386) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide
PubChem CID162239386
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC NameN-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide
SMILESO=C(NCC1CCN(CCC(F)(F)F)C1)C1=C2C=CC=C2C=C1
InChIInChI=1S/C17H19F3N2O/c18-17(19,20)7-9-22-8-6-12(11-22)10-21-16(23)15-5-4-13-2-1-3-14(13)15/h1-5,12H,6-11H2,(H,21,23)
InChIKeyZWMOBNGAMXUXCY-UHFFFAOYSA-N
XLogP2.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide?
The IUPAC name of N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide (CID 162239386) is N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide.
What is the SMILES notation for N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide?
The canonical SMILES for N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide is O=C(NCC1CCN(CCC(F)(F)F)C1)C1=C2C=CC=C2C=C1.
What is the InChIKey of N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide?
The InChIKey is ZWMOBNGAMXUXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O/c18-17(19,20)7-9-22-8-6-12(11-22)10-21-16(23)15-5-4-13-2-1-3-14(13)15/h1-5,12H,6-11H2,(H,21,23).
What are the key properties of N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide?
N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide has a molecular weight of 324.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]pentalene-1-carboxamide is sourced from PubChem (CID 162239386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).