1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid

C26H35F3N2O3 — CID 162003203

IUPAC1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC1CCCN1C1CCN(c2ccc(CC(=O)C3C[C@@H]4CC[C@H]3C4)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N2O.C2HF3O2/c1-17-3-2-11-26(17)22-10-12-25(16-22)21-8-5-18(6-9-21)15-24(27)23-14-19-4-7-20(23)13-19;3-2(4,5)1(6)7/h5-6,8-9,17,19-20,22-23H,2-4,7,10-16H2,1H3;(H,6,7)/t17?,19-,20+,22?,23?;/m1./s1
InChIKeyDAOFGMZCNOOJOL-YTEQSCLUSA-N
MW480.57 g/mol
LogP4.93
Rot. Bonds5

About 1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid

1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 162003203) has the molecular formula C26H35F3N2O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID162003203
Molecular FormulaC26H35F3N2O3
Molecular Weight480.57 g/mol
Exact Mass480.26
IUPAC Name1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC1CCCN1C1CCN(c2ccc(CC(=O)C3C[C@@H]4CC[C@H]3C4)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N2O.C2HF3O2/c1-17-3-2-11-26(17)22-10-12-25(16-22)21-8-5-18(6-9-21)15-24(27)23-14-19-4-7-20(23)13-19;3-2(4,5)1(6)7/h5-6,8-9,17,19-20,22-23H,2-4,7,10-16H2,1H3;(H,6,7)/t17?,19-,20+,22?,23?;/m1./s1
InChIKeyDAOFGMZCNOOJOL-YTEQSCLUSA-N
XLogP4.93
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid (CID 162003203) is 1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid is CC1CCCN1C1CCN(c2ccc(CC(=O)C3C[C@@H]4CC[C@H]3C4)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DAOFGMZCNOOJOL-YTEQSCLUSA-N. The full InChI is InChI=1S/C24H34N2O.C2HF3O2/c1-17-3-2-11-26(17)22-10-12-25(16-22)21-8-5-18(6-9-21)15-24(27)23-14-19-4-7-20(23)13-19;3-2(4,5)1(6)7/h5-6,8-9,17,19-20,22-23H,2-4,7,10-16H2,1H3;(H,6,7)/t17?,19-,20+,22?,23?;/m1./s1.
What are the key properties of 1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid?
1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 480.57 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162003203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).